There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 629-92-5 | MDL No. : | MFCD00009012 |
Formula : | C19H40 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LQERIDTXQFOHKA-UHFFFAOYSA-N |
M.W : | 268.52 | Pubchem ID : | 12401 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 16 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 93.45 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -0.9 cm/s |
Log Po/w (iLOGP) : | 5.46 |
Log Po/w (XLOGP3) : | 9.91 |
Log Po/w (WLOGP) : | 7.66 |
Log Po/w (MLOGP) : | 7.15 |
Log Po/w (SILICOS-IT) : | 7.54 |
Consensus Log Po/w : | 7.54 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.69 |
Solubility : | 0.0000546 mg/ml ; 0.000000203 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.83 |
Solubility : | 0.0000000393 mg/ml ; 0.0000000001 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.54 |
Solubility : | 0.00000782 mg/ml ; 0.0000000291 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.6 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P201-P264-P280-P301+P330+P331-P312 | UN#: | 3077 |
Hazard Statements: | H302-H361-H372-H410 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus pentachloride und erhitzen des Reaktionsprodukts mit Jodwasserstoffsaeure und Phosphor auf 240grad; | ||
With hydrogenchloride; amalgamated zinc |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With barium dihydroxide Destillation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 21.6 % Chromat. 2: 3.7 % Chromat. 3: 0.4 % Chromat. 4: 39.5 % Chromat. | With sodium In methanol; n-heptane at 30 - 35℃; for 5h; electrolysis; Further byproducts given. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In various solvent(s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium; toluene Ambient temperature; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 400 - 500℃; Pyrolysis; | ||
Oxid.-Reak. (S. 1315); | ||
thermische Stabilitaet; |
ΔG d. Interaktion m. Polyethylenglykol-adipat; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With air Formation of xenobiotics; Further byproducts given. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With glutamic acid sodium salt; resting cells of a mutant; Rhodococcus sp. strain KSM-MT66 In phosphate buffer Microbiological reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With air at 1130℃; Formation of xenobiotics; high pressure combustion; Further byproducts given. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 500℃; for 0.0277778h; Formation of xenobiotics; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Dimethyldisulphide; hydrogen at 363℃; for 120h; | 1 Experiment 1; A liquid feed mixture of 69.74 wt% decalin (C10H18), 0.26wt% dimethyl disulphide (DMDS) and 30wt% tallow oil was prepared. The tallow oil comprised fatty acid chains with 12 to 20 carbon atoms (including the carboxyl carbon), the bulk of the molecules having 16 or 18 carbon atoms in the fatty acid chain (including the carboxyl carbon). The liquid mixture was fed to a reactor as illustrated in Figure 4, operating at 363°C and 30 barg (3.1 MPa) pressure, at a feed-rate of 60mL/hour. A cobalt-molybdenum on alumina catalyst was used. The liquid hourly space velocity (LHSV) of the liquid feed over the catalyst was 4 h-1. A flow of hydrogen was also fed to the reactor, such that the ratio of H2 gas volume to liquid feedstock volume was maintained at a value of 200 Nm3/m3 (gas volume at 15.6°C and 1 atm). Reaction was maintained over a period of 5 days. Liquid samples were collected daily and analysed according to a chromatographic method described in ASTM D2887, and also by GCMS. Gaseous off-gas samples were analysed using gas chromatography. The quantity of liquid product was determined gravimetrically. Off-gas volume was measured using a wet-test flow meter. The mass balance calculated from the quantities of the identified components of the obtained liquid and gaseous products was 99% with 1% standard deviation. The carbon balance was 100% with 1% standard deviation. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Dimethyldisulphide; hydrogen;cobalt-molybdenum on alumina; at 363℃; under 75757.6 Torr; for 120h;Product distribution / selectivity; | Experiment 2; The same procedure as Experiment 1 was followed, except that the reactor pressure was maintained at 100 barg (10.1 MPa). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: 68 percent 2: 1.) EtMgBr 3: 1.) EtMgBr 4: 1.)CBr4/TPP; 2.)NaI 5: 52 percent 6: 1.) Na-Silazid 7: H2 / Pd/C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: 1.) EtMgBr 2: 1.) EtMgBr 3: 1.)CBr4/TPP; 2.)NaI 4: 52 percent 5: 1.) Na-Silazid 6: H2 / Pd/C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) Na-Silazid 2: H2 / Pd/C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 1.) EtMgBr 2: 1.)CBr4/TPP; 2.)NaI 3: 52 percent 4: 1.) Na-Silazid 5: H2 / Pd/C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 52 percent 2: 1.) Na-Silazid 3: H2 / Pd/C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 1.)CBr4/TPP; 2.)NaI 2: 52 percent 3: 1.) Na-Silazid 4: H2 / Pd/C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Thus, the preferred alkanes for practice of the invention are: n-nonane ... n-pentadecane n-hexadecane n-heptadecane n-octadecane n-nonadecane n-eicosane | ||
Examples of the compounds having the generic structure: STR129 wherein n represents an integer of from 8 up to 28 are: n-Decane; ... n-Heptadecane; n-Octadecane; n-Nonadecane; Heneicosane; ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxygen; ozone; In water; | Example B; Degradation of benzo[a]pyrene; This example focuses on an integrated treatment of benzo[a]pyrene involving sequential chemical oxidation and biological degradation. The objectives are to: 1) provide mechanistic details in the ozone-mediated degradation of benzo[a]pyrene in the aqueous phase, 2) test the biodegradability of resultant intermediates, and 3) test the feasibility for the coupled chemical-biological treatment of the 5-ring PAH. Batch and packed column reactors were used to examine the degradation pathways of benzo[a]pyrene subject to ozonation in the aqueous phase. After different ozonation times, samples containing reaction intermediates and byproducts from both reactors were collected, identified for organic contents, and further biologically inoculated to determine their biodegradability. The O3-pretreated samples were incubated for 5, 10, 15, and 20 days; afterward biochemical oxygen demand (BOD), chemical oxygen demand (COD), and E-Coli toxicity tests were conducted along with qualitative and quantitative determinations of benzo[a]pyrene, intermediates, and reaction products by GC/FID and GC/MS methods. Prevalent intermediates identified at different stages included ring-opened aldehydes, phthalic derivatives, and aliphatics. The degradation of benzo[a]pyrene is primarily initiated via O3-mediated ring-opening, followed by O3 and hydroxyl radical fragmentation, and ultimately brought to complete mineralization primarily via hydroxyl radicals. Intermediates formed during chemical oxidation were biodegradable with a measured first-order rate constant (k0) of 0.18 day-1. The integrated chemical-biological system seems feasible for treating recalcitrant compounds, while pretreatment by chemical oxidation appears useful in promoting soluble intermediates from otherwise highly insoluble, biologically inaccessible benzo[a]pyrene.Materials and MethodsDescriptions of sections on Chemicals, Analytical Methods and Equipment, and Reactors and Procedures were identical to Example A. Only deviations from Example A are highlighted here. <strong>[50-32-8]Benzo[a]pyrene</strong> (BaP) (98%, Aldrich Chemical Co.) in place of pyrene was used and purified as described. A typical sample size for analysis is 150 ml and the storage temperature awaiting analysis -12 C. With the same GC/MS system, a split ratio of 5:1, solvent delay at 6 min, and scan range from m/z 15 to m/z 500 at 1.4 scan/s were used. Comparison of parent compound structure and interpretation of mass spectra of the intermediates from ion fragmentation information were performed particularly for the identification of key intermediates 7-propanal-8-methylpyrene, 7-ethyl-8-ethanalpyrene, and 4-methyl-5-hydroxylchrysene. Reactor systems (FIG. 1) were identical to ones previously used except that 0.15 g benzo[a]pyrene was prepared and loaded into the packed column reactor. Samples during batch reaction were taken at 2, 10, 20, 30, and 50 min. Sample BOD and toxicity were determined in triplicates and duplicates, respectively. Previous analytical efforts for pyrene were redirected toward benzo[a]pyrene.; Results and DiscussionThe degradation pathway, biodegradability of intermediates, and oxidant balance during ozonation of BaP will be addressed in turn.Degradation Pathways of Ozonated <strong>[50-32-8]Benzo[a]pyrene</strong>COD measurements were made for three solutions: 1) a saturated aqueous solution of BaP, 2) the solution after ozonation of a batch of excess BaP suspension (0.150 g/10.7 L), and 3) the effluent of a column packed with excess BaP solid (0.149 g) and glass beads (7.5 in. in bed-length). The saturated BaP solution was prepared by allowing excess BaP solid to reach dissolution equilibrium in water overnight followed by removal of the excess solid using a 0.45-mum filter. The ozonated batch solution was obtained after 50 min of ozonation and filtered, while the column effluent was collected from the packed column fed with an ozonated water over a 4-hr period and filtered. Table B-I shows the results COD measurements of all solutions and one BOD5 measurement for the column effluent. The saturated solution of BaP, due to its very limited aqueous solubility, registered a negligible COD value compared to that of the ozonated batch solution or the ozonated column effluent. In both the batch and column solutions, much higher COD values were measured after ozonation, which indicated dissolution of daughter compounds of BaP into the aqueous phase as a result of ozonation. A relativbiochemical oxygen demand ely high BOD5-to-COD ratio of 0.43 was observed for the column effluent, which suggested the intermediates were susceptible to biodegradation, a point of further discussion later.The COD values in the batch solution were relatively stable at about 15 mg/L during the 50-min ozonation period, as shown in FIG. 11. This seemingly steady-state level of COD could be indicative of the relatively constant quantity of intermediates that were continually added to the aqueous phase via oxidati... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 325℃; for 5h; | 9 Example 9n-Octadecane feed (100 g, same as used in Examples 5 through 8) and reduced Ni/NiO/MgO/SiO2/graphite catalyst (Pricat Ni 55/5 P catalyst, 2.5 g) were placed in a 400 cc agitated pressure reactor. The autoclave headspace was purged first with nitrogen 10 times by pressurizing/depressurizing between 90 and 0 psig (722 and 101 kPa), then with industrial grade hydrogen (high pressure, 99% purity, available from GTS Inc., Morrisville, Pa.) 5 times, and finally pressurized to 500 psig (3550 kPa) with hydrogen. The autoclave and its contents were heated to 325° C. with agitation. The hydrogen pressure was increased to 2000 psig (13,900 kPa), and maintained there for 5 hrs. The headspace was filled with fresh hydrogen to 2000 psig (13,900 kPa) if the pressure dropped below 1500 psig (10,400 kPa). The temperature was maintained at 325+/-10° C.The autoclave contents were then cooled to below 50° C., the headspace was vented, and the contents (100 g, including the catalyst) were discharged to a glass bottle. A GC-FID analysis gave the following linear paraffin (hydrocarbon) product distribution by weight: C19=3%, C18=84%, C17=13%. Note that the catalyst seemed to have converted some n-C18 to n-C17 through hydrocracking, but did not cause any isomerization. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 300℃; for 5h; | 8 Examples 5 through 8Examples 5 through 8 illustrate hydrocracking and hydroisomerization in a single step. Results from Examples 5 through 8 are summarized in Table 1 below. The Examples used a feed comprised of a mixture of hydrocarbons: 3% n-C19, 91% n-C18, and 6% n-C17) prepared by hydrodeoxygenating canola oil in a continuous flow reactor using a commercial nickel/molybdenum on alumina catalyst at a temperature 325° C. and pressure 1500-2000 psig (10,400-13,900 kPa), followed by distilling the product to obtain a predominantly n-C18 cut.This feed mixture (100 g) was reacted with reduced Ni/NiO/MgO/SiO2/graphite catalyst (Pricat Ni 55/5 P catalyst) (2.5 g) individually mixed with 4 different zeolite powders (2.5 g), specified in Table 1. These Examples were conducted at 300° C. and 1500 to 2000 psig (13,900 kPa) under hydrogen in 400-cc pressure tubes for 5 hours under constant shaking. H2 uptake was less than those in Examples 1 through 4. As can be seen from table 1, linear hydrocarbons similar to those produced in Examples 1 through 3, undergo hydroisomerization and hydrocracking using catalysts comprising nickel supported on alumina combined with a zeolite. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 300℃; for 5h; | 5 Examples 5 through 8Examples 5 through 8 illustrate hydrocracking and hydroisomerization in a single step. Results from Examples 5 through 8 are summarized in Table 1 below. The Examples used a feed comprised of a mixture of hydrocarbons: 3% n-C19, 91% n-C18, and 6% n-C17) prepared by hydrodeoxygenating canola oil in a continuous flow reactor using a commercial nickel/molybdenum on alumina catalyst at a temperature 325° C. and pressure 1500-2000 psig (10,400-13,900 kPa), followed by distilling the product to obtain a predominantly n-C18 cut.This feed mixture (100 g) was reacted with reduced Ni/NiO/MgO/SiO2/graphite catalyst (Pricat Ni 55/5 P catalyst) (2.5 g) individually mixed with 4 different zeolite powders (2.5 g), specified in Table 1. These Examples were conducted at 300° C. and 1500 to 2000 psig (13,900 kPa) under hydrogen in 400-cc pressure tubes for 5 hours under constant shaking. H2 uptake was less than those in Examples 1 through 4. As can be seen from table 1, linear hydrocarbons similar to those produced in Examples 1 through 3, undergo hydroisomerization and hydrocracking using catalysts comprising nickel supported on alumina combined with a zeolite. | |
With hydrogen at 300℃; for 5h; | 6 Examples 5 through 8Examples 5 through 8 illustrate hydrocracking and hydroisomerization in a single step. Results from Examples 5 through 8 are summarized in Table 1 below. The Examples used a feed comprised of a mixture of hydrocarbons: 3% n-C19, 91% n-C18, and 6% n-C17) prepared by hydrodeoxygenating canola oil in a continuous flow reactor using a commercial nickel/molybdenum on alumina catalyst at a temperature 325° C. and pressure 1500-2000 psig (10,400-13,900 kPa), followed by distilling the product to obtain a predominantly n-C18 cut.This feed mixture (100 g) was reacted with reduced Ni/NiO/MgO/SiO2/graphite catalyst (Pricat Ni 55/5 P catalyst) (2.5 g) individually mixed with 4 different zeolite powders (2.5 g), specified in Table 1. These Examples were conducted at 300° C. and 1500 to 2000 psig (13,900 kPa) under hydrogen in 400-cc pressure tubes for 5 hours under constant shaking. H2 uptake was less than those in Examples 1 through 4. As can be seen from table 1, linear hydrocarbons similar to those produced in Examples 1 through 3, undergo hydroisomerization and hydrocracking using catalysts comprising nickel supported on alumina combined with a zeolite. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 300℃; for 5h; | 7 Examples 5 through 8Examples 5 through 8 illustrate hydrocracking and hydroisomerization in a single step. Results from Examples 5 through 8 are summarized in Table 1 below. The Examples used a feed comprised of a mixture of hydrocarbons: 3% n-C19, 91% n-C18, and 6% n-C17) prepared by hydrodeoxygenating canola oil in a continuous flow reactor using a commercial nickel/molybdenum on alumina catalyst at a temperature 325° C. and pressure 1500-2000 psig (10,400-13,900 kPa), followed by distilling the product to obtain a predominantly n-C18 cut.This feed mixture (100 g) was reacted with reduced Ni/NiO/MgO/SiO2/graphite catalyst (Pricat Ni 55/5 P catalyst) (2.5 g) individually mixed with 4 different zeolite powders (2.5 g), specified in Table 1. These Examples were conducted at 300° C. and 1500 to 2000 psig (13,900 kPa) under hydrogen in 400-cc pressure tubes for 5 hours under constant shaking. H2 uptake was less than those in Examples 1 through 4. As can be seen from table 1, linear hydrocarbons similar to those produced in Examples 1 through 3, undergo hydroisomerization and hydrocracking using catalysts comprising nickel supported on alumina combined with a zeolite. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 325℃; | 5; 6; 7; 8 Examples 5 through 8Examples 5 through 8 illustrate hydrocracking and hydroisomerization in a single step. Results from Examples 5 through 8 are summarized in Table 1 below. The Examples used a feed comprised of a mixture of hydrocarbons: 3% n-C19, 91% n-C18, and 6% n-C17) prepared by hydrodeoxygenating canola oil in a continuous flow reactor using a commercial nickel/molybdenum on alumina catalyst at a temperature 325° C. and pressure 1500-2000 psig (10,400-13,900 kPa), followed by distilling the product to obtain a predominantly n-C18 cut.This feed mixture (100 g) was reacted with reduced Ni/NiO/MgO/SiO2/graphite catalyst (Pricat Ni 55/5 P catalyst) (2.5 g) individually mixed with 4 different zeolite powders (2.5 g), specified in Table 1. These Examples were conducted at 300° C. and 1500 to 2000 psig (13,900 kPa) under hydrogen in 400-cc pressure tubes for 5 hours under constant shaking. H2 uptake was less than those in Examples 1 through 4. As can be seen from table 1, linear hydrocarbons similar to those produced in Examples 1 through 3, undergo hydroisomerization and hydrocracking using catalysts comprising nickel supported on alumina combined with a zeolite. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With C22H41IrN2O2P2; Re2O7/Al2O3; 1,3,5-trimethyl-benzene at 175℃; for 168h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With 2,4,6-trimethyl-pyridine; ammonium peroxydisulfate In dimethylsulfoxide-d6 at 60℃; for 2h; Sealed tube; Inert atmosphere; | |
With 1% Pd/C Selcat Q6 In dodecane at 300℃; for 2.5h; Inert atmosphere; | ||
With photodecarboxylase from Chlorella variabilis NC64A In dimethyl sulfoxide at 37℃; for 14h; Irradiation; Sealed tube; Enzymatic reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1,3,5-trimethyl-benzene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 400℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82 %Spectr. | With bis(1,5-cyclooctadiene)rhodium chloride; tris-(o-tolyl)phosphine at 177℃; for 16h; Schlenk technique; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen In n-heptane at 199.84℃; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: phosphoric acid impregnated on mesoporous silica(P-SiO2) / 6.5 h / 60 - 80 °C / Dean-Stark 2: hydrogen / cyclohexane / 10 h / 240 °C / 33753.4 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 87% 2: 5.6% 3: 5.6% | With hydrogen In cyclohexane at 240℃; for 10h; | 8 General procedure: RKBA-22 product was prepared by catalytic hydrodeoxygenation of RKunsat-22 in cyclohexane as a solvent using a Parr reactor. The reactor was first purged with N2 before adding H2 gas. Three different catalysts containing metal and acid sites (physical mixture of commercially procured Pd/C with 10% Pd loading and hafnium (IV) triflate; in-house produced Ni/ZSM-5 (20 wt.% Ni); and in- house produced Pd/ZSM-5 (5 wt.% Pd) were tested. After the reaction, solvent was removed by distillation. Any residual solvent and low carbon-number alkanes were removed by vacuum distil- lation in the temperature range of 40-60°C. The main product was RKBA-22 along with a small amount of its alkene isomer (referred here to as RKBA-22-isomer). The challenge for the Pd/C catalyst is that it requires a Lewis acid, Hf(triflate)4, which is expensive and has a supply constraint. An in-house synthesized Ni/ZSM5 was used as a catalyst for the hydro- deoxygenation, which produced RKBA-17 with high yield and complete conversation of the starting material, but it is not a commercial product. Ni/ZSM5 was prepared by wet impregnation of an aqueous solution of 20 wt.% nickel nitrate on ZSM5 support followed by calcination at 300°C. We also studied the catalytic efficiency of five Ni- catalysts procured from WR Grace and Johnson Matthey. These are WR Grace Ni3202, WR Grace Ni 2800, JM Ni62/15P, JM Ni55/5P and JM Cu60/8P catalysts. All catalysts were pre-activated to reduce any surface NiO on the catalyst surface. The catalyst activation was conducted in a solvent (cyclohexane or hexane) or using RKunsat-22 as a solvent without using an external solvent. The reduction was done at 160°C and 5 bar H2 pressure for 2 h. Upon activation, a fixed amount of RKunsat-22 was added into the reactor for hydrodeoxy- genation of the substrate. The product was qualitatively and quantitatively analyzed by GC and GCMS. The results are summarized in Table 8. The GC (Fig. 9) data indicated that the purity of the product containing the two components was 82%-99% by the Pd/C-Hf(OTf)4 catalyst. Ni/ZSM5 catalyst produced small amounts of a C 17 alkane (heptadecane) because of C-C cleavage during the hydrodeoxygenation reaction. The product was colorless and odorless. Table 8 (No. 8.7 to 8.11) results indicate that the JM Ni62/15P catalyst is the most effective in terms of conversion of the substrate and the yield of RKBA-22. Only 8% heptadecane was formed via C- C cleavage, which can also be used for cosmetic or lubricant formulations. JM Ni62/15P catalyst composition consists of Ni 30 wt.%, NiO 37wt.%, ZrCh 2 wt.%, AI2O3 3.7 wt.% and Kieselguhr 27 wt.%. Upon activation, the NiO sites become Ni and the Ni hydrogenates the furan rings of RKunsat- 22. A small number of acidic sites from alumina then facilitates the ring opening chemistry of the hydrogenated furan rings to the hydroxylated intermediates. The hydroxylated intermediates then dehydrate to olefinic intermediates by the acid sites and then hydrogenate to branched alkanes (RKBA-22). A small percentage of C-C cleavage takes place, resulting in formation of heptadecane. The high surface area of the catalyst (BET Surface Area 200 m2/g) is beneficial to the HDO reaction. Next we varied the reaction conditions using the JM Ni62/15P catalyst to determine the best condi- tions for scaling up the process. Several experiments were conducted on different scales using used and new JM Ni62/15P catalyst. The reactions were also conducted under neat conditions, without using a solvent. The results are shown in Table 8 (No. 8.12 to 8.15). The results indicated that water formation during the hydrodeoxygenation reaction posed a challenge to the reaction rates for the larger scale reactions. Initially the reaction was fast. As the water co-product accumulated in the reaction solution, it was likely covering the catalyst surface which inhibited the reaction. Therefore, the reaction slowed down and consequently, the C-C cleavage resulted. This effect was more pro- nounced as the reaction was scaled up. A reaction was also conducted using decane as a solvent, which exhibited a similar reaction productivity as cyclohexane or hexane. For example, a reaction in a 1 -gallon reactor was where 350 g RKunsat-22 was reacted with 12 g JM Ni62/15P pre-activated catalyst in cyclohexane at 240°C under 45 bar H2. The reaction product was collected as a function of time. It showed that after 3.5 h of reaction, H2 consumption was very slow. Then the reaction solution was cooled down to 110°C, the solvent along with accumulated water co- product was stripped off, new solvent was fed in, and then the reaction was resumed, again at 240°C under 45 bar H2. Using the new solvent, the reaction initiated again and was completed. It indicated that accumulated water was a challenge to shift the reaction equilibrium towards completion. The GC chromatogram of the product showed a total of 87% RKBA-22 along with 5.6% heptadecane and 5.6% nonadecane were produced (Table 8; No. 8.16). The hydrodeoxygenation reaction of RKunsat-22 was further scaled up using a 30-gallon reactor. The reaction was conducted in two batches to produce 18 kg of RKBA-22 (~9 kg per batch). In the first batch, the reaction was conducted following the same methodology used for the reaction in 1 gallon reactor. The H2 consumption results indicated that the reaction was slower after 3.5 h of reaction and until the water co-product was stripped off by the separation of solvent along with water and then with an addition of new solvent. In the second batch, the reaction was therefore conducted first for 15 h at 240°C under 45 bar H2 and then water along with solvent was stripped off under vacuum. New cyclohexane was added and then the reaction continued on for another 2 h at 240°C under 45 bar of H2. Solvent, and any light alkanes were stripped off by vacuum distillation to obtain the final RKBA-22 (Table 8; No. 8.17). |
Tags: 629-92-5 synthesis path| 629-92-5 SDS| 629-92-5 COA| 629-92-5 purity| 629-92-5 application| 629-92-5 NMR| 629-92-5 COA| 629-92-5 structure
Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
P242 | Use only non-sparking tools. |
P243 | Take precautionary measures against static discharge. |
P244 | Keep reduction valves free from grease and oil. |
P250 | Do not subject to grinding/shock/friction. |
P251 | Pressurized container: Do not pierce or burn, even after use. |
P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
P313 | Get medical advice/attention. |
P314 | Get medical advice/attention if you feel unwell. |
P315 | Get immediate medical advice/attention. |
P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
P331 | Do NOT induce vomiting. |
P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
P338 | Remove contact lenses, if present and easy to do. Continue rinsing. |
P340 | Remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P341 | If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P342 | If experiencing respiratory symptoms: |
P350 | Gently wash with plenty of soap and water. |
P351 | Rinse cautiously with water for several minutes. |
P352 | Wash with plenty of soap and water. |
P353 | Rinse skin with water/shower. |
P360 | Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. |
P361 | Remove/Take off immediately all contaminated clothing. |
P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
P307 + P311 | IF exposed: call a POISON CENTER or doctor/physician. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
P309 + P311 | IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. |
P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
P333 + P313 | IF SKIN irritation or rash occurs: Get medical advice/attention. |
P335 + P334 | Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. |
P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
P370 + P378 | In case of fire: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
Storage | |
Code | Phrase |
P401 | |
P402 | Store in a dry place. |
P403 | Store in a well-ventilated place. |
P404 | Store in a closed container. |
P405 | Store locked up. |
P406 | Store in corrosive resistant/ container with a resistant inner liner. |
P407 | Maintain air gap between stacks/pallets. |
P410 | Protect from sunlight. |
P411 | |
P412 | Do not expose to temperatures exceeding 50 oC/ 122 oF. |
P413 | |
P420 | Store away from other materials. |
P422 | |
P402 + P404 | Store in a dry place. Store in a closed container. |
P403 + P233 | Store in a well-ventilated place. Keep container tightly closed. |
P403 + P235 | Store in a well-ventilated place. Keep cool. |
P410 + P403 | Protect from sunlight. Store in a well-ventilated place. |
P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
Disposal | |
Code | Phrase |
P501 | Dispose of contents/container to ... |
P502 | Refer to manufacturer/supplier for information on recovery/recycling |
Physical hazards | |
Code | Phrase |
H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
Home
* Country/Region
* Quantity Required :
* Cat. No.:
* CAS No :
* Product Name :
* Additional Information :