Structure of Dipentyl carbonate
CAS No.: 2050-94-4
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 2050-94-4 |
Formula : | C11H22O3 |
M.W : | 202.29 |
SMILES Code : | O=C(OCCCCC)OCCCCC |
MDL No. : | MFCD00068969 |
InChI Key : | HSNQKJVQUFYBBY-UHFFFAOYSA-N |
Pubchem ID : | 222266 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.91 |
Num. rotatable bonds | 10 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 57.75 |
TPSA ? Topological Polar Surface Area: Calculated from |
35.53 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
3.6 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.11 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.52 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.4 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.82 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.29 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.02 |
Solubility | 0.192 mg/ml ; 0.000947 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-4.56 |
Solubility | 0.00554 mg/ml ; 0.0000274 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.33 |
Solubility | 0.0951 mg/ml ; 0.00047 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-4.62 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
0.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<3.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.48 |
* 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 |
---|---|---|
86% | With 2-Cyanopyridine; cerium(IV) oxide; at 109.84℃; under 37503.8 Torr; for 48.0h;Autoclave; | General procedure: All the reactions were carried out in an autoclave reactor withan inner volume of 190 ml. A typical procedure of the reaction of CO2 + methanol with 2-cyanopyridine was as follows: 0.34 g of CeO2 catalyst, 0.64 g of methanol (20 mmol, Wako Pure Chemical Industries, 99.8percent min.), and 10.4 g of 2-cyanopyridine (100 mmol,Tokyo Chemical Industry Co., Ltd., 99.0percent min.) were put into the autoclave together with a spinner, and then, the reactor was purged and pressurized with CO2 (Shimakyu Co. Ltd., >99.5percent). Gas line was closed, and then, the reactor was heated to the reaction temperature. The time when the temperature reached the desired reaction temperature is defined as zero reaction time. The mixture was constantly stirred during the reaction. After the specific reaction time, the reactor was cooled to room temperature and the gas was collected. Ethanol (30 ml, Wako Pure Chemical Industries, 99.5percent min.) and 1-hexanol (0.2 ml, Tokyo ChemicalIndustry Co., Ltd., 98.0percent min.) were added to the liquid phase asa solvent and an internal standard substance for a quantitativeanalysis, respectively. Products in the liquid and gas phases were analyzed by using a gas chromatograph equipped with FID(Shimadzu GC-2014) and GC?MS (Shimadzu QP-2020) with a CP-Sil5 capillary column (length 50 m, i.d. 0.25 mm, film thickness0.25 mum). For the synthesis of various carbonates from CO2 and the corresponding alcohols, the procedures are the same as the case of the reaction of CO2 + methanol with 2-cyanopyridine. After the reaction time, 30 ml of ethanol or acetone (Wako Pure Chemical Industries,99.5percent min.) was added to the liquid phase as a solvent, and 0.2 ml of 1-hexanol or 1-propanol (Wako Pure Chemical Industries,99.5percent min.) was added to the liquid phase as an internal standard substance for a quantitative analysis. The products in the liquid and gas phases were analyzed by gas chromatography equippedwith an FID or quadrupole mass spectrometer (GC?MS) using a CP-Sil5 capillary column (length 50 m, i.d. 0.25 mm, film thickness 0.25 mum) or TC-WAX capillary column (length 30 m, i.d. 0.25 mm, film thickness 0.25 mum). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.2% | With nickel diacetate; triphenylphosphine; at 140 - 170℃; for 20.0h; | The reaction apparatus was the same as in Example 1. 10 g of urea, 60 g of n-pentanol, 0.5 g of nickel acetate, 2 g of triphenylphosphine in a three-necked flask were placed in a 170 ° C oil bath, the system was boiled at 140 ° C, and refluxed for 20 hr. Gas chromatography analysis showed that the yield of di-n-pentyl carbonate was 92.2percent based on the amount of urea charged. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; 1,2-dibromomethane; at 70℃; for 18.0h;Sealed tube; | General procedure: For the synthesis of organic carbonates from cinnamyl alcohol, organic solvent and alcohol activating agent 1 mL of dichloromethane (DCM) and 0.1 mL of an ionic liquid of 1-butyl-3-methylimidazolium hexafluorophosphate, bmimPF6 to the mixture was added 0.5 mM cinnamyl alcohol and 2 equivalents of cesium carbonate (Cs2CO3), which is the carbon donating source, were stirred at 70C for 18 hours. Thereafter, the reaction mixture was cooled and separated and purified by column chromatography to obtain a carbonate 1a compound. Was synthesized in the same manner as in Example 1, except that 1 mL of dibromomethane (DBM) was used instead of dichloromethane to obtain a carbonate 1a compound. On the other hand, carbonate 1a was synthesized using various alcohols and cesium carbonate, including benzyl alcohol, allyl alcohol and aliphatic alcohol, in addition to the cinnamic alcohol shown in Table 1. To the solvent was added a mixture of 0.5 mM alcohol and 1.0 mM cesium carbonate in a seal tube for 18 hours at 70C. The results are shown in Table 2. |
63.7% | With C12H24N3(1+)*CHO3(1-); 1,3,4-triazole, cesium salt; at 80℃; under 15514.9 Torr; for 24.0h; | General procedure: 1) A mixture was prepared by mixing high pressure stainless steel reactor with magnetic stirrer and electric heater of 5 mmol methanol in 100 ml, 5 mmol of an imidazolium cation and a bicarbonate anion ([IL tagged Hunig base] [HCO 3]), 5 mmol Cs [Triazolide] base and 15 ml CH2Br2 solvent. 2) The mixture was purged of carbon dioxide to the reactor at 80 psi pressure. 3) The atmosphere was evacuated three times from the mixture. 4) Stir at 500 rpm, and It was heated to 50 temperature and increase the carbon dioxide pressure at 300psi. 5) The reaction was carried out for 24 hours while maintaining the carbon dioxide pressure at 300 psi to prepare dimethyl carbonate (DMC). 6) After the reaction was completed, the reaction mixture was allowed to stand at room temperature, and the resulting mixture was transferred to a vial to calculate the conversion of methanol and the yield of dimethyl carbonate using GD-FID. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5percent by mass titanium-containing composition; at 200 - 230℃; under 22.5023 - 1050.11 Torr;Industry scale;Product distribution / selectivity; | Examples 2 to 6; Start-up operation was performed in the same manner as in the example 1 except that dialkyl carbonates of types shown in the following Table 1 were used in place of bis(3-methylbutyl)carbonate, so as to produce diphenyl carbonate (diaryl carbonate). A flow rate and a pressure were controlled depending on the type of each dialkyl carbonate in control operation.In distillation separation in a distillation column 130, a high boiling component removed from a column bottom contained about 7percent by mass, about 10percent by mass, about 8percent by mass, about 9percent by mass, and about 8percent by mass of a component having a higher boiling point than that of the diphenyl carbonate, in order of examples 2 to 6.The results of analyzing a titanium-containing high boiling component obtained from a removal line 11 are shown in Table 1. All the examples satisfied the conditions of the above-mentioned items (iv) to (vi), and could stably produce the diaryl carbonates. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; at 70℃; for 18.0h;Sealed tube; | General procedure: A mixture of cinnamyl alcohol (67.1 mg, 0.5mmol), Cs2CO3 (325.8 mg, 1 mmol) and 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) (0.1 mL) in dibromomethane (1 mL) was equipped with a seal tube and stirred for 18 h at 70° C. The reaction mixture was evaporated and purified by flash column chromatography (silica gel) (2percent Ether/hexane) to obtain dicinnamyl carbonate (1a) 69.0 mg (94percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With tetraethylammonium nitrilotriacetate; at 130℃; for 2.0h; | General procedure: The transesterification reaction was carried out in a 50 mLround-bottomed flask, equipped with a condenser, thermostatand magnetic stirring. A calculated amount of DMC, THFA,and APC-ILs were added to the reactor, and the reaction mixturewas stirred and allowed to proceed for 0.5?2.5h with theheating at the designed temperature (e.g., 130 °C). After thereaction was completed, qualitative analyses of products wereexamined by a Thermo Trace 1300 GC-ISQ, and quantitativeanalyses were carried out by a GC-FID (Agilent 7890B)equipped with a capillary column HP-5 (methyl polysiloxane,30 m × 0.32 mm × 1 m). The detailed analysis conditionswere described as follows: The temperatures of injector anddetector were 280 and 250 °C, respectively. The column temperaturewas increased stepwise to 200 °C, holding at 80 °Cfor 2 min, increasing to 200 °C at 40 °C min?1, holding at240 °C for 3min. Then the conversion of DMC and yield ofDTC were calculated according to the area of chromatographpeaks using 1,3,5-trimethylbenzene as an internal standard.After the completion of reaction, the reaction system wascooled down to room temperature and extracted with deionizedwater, and the system thus forms a liquid?liquid biphase,and the aqueous phase containing APC-ILs could be easilyseparated by simple decantation. After that, the catalyst APCILswere further heated in a vacuum oven at 90 °C for 6h toremove water and the residual reactants. The water contentof recycled APC-ILs was measured prior to the next run andchecked to be less than 0.15wtpercent by the Karl Fisher titration. |
With tetraethylammonium L-prolinate; at 110℃; for 4.0h; | In a typical procedure, [N2222][Pro] (0.5 wtpercent, based on the total weight of DMC and BuOH), DMC (20 mmol) and BuOH (80 mmol)were added into a round-bottomed flask (50 mL) fitted with a magnetic stirrer and condenser. Then, the reaction mixture was vigorously stirred and allowed to proceed for 1?6 h with the heating at the designed temperature (e.g., 110 °C). After the reaction was completed, the reactor was cooled down. About 0.2 mL of liquid sample was taken from the reactor and detected by gas chromatography (GC). Subsequently, the reaction mixture was extracted with deionized water (10 mL × 3), and the system thus forms a liquid?liquid biphase, and the aqueous phase containing ILs could be easily separated by simple decantation. After that, the catalyst ILs were further in a vacuum oven at 80 °C for 12 h to remove water and the residual reactants prior to reuse in the next run. Qualitative analyses of products were examined by a Thermo Trace 1300 GC-ISQ, and quantitative analyses were carried out by a GC-FID (Agilent 7890B).The detailed analysis conditions were described as follows: the injector and detector temperatures were 250 and 250C, respectively; the column temperature was increased stepwise to 200 °C,holding at 80 °C for 2 min, increasing to 200 °C at 40 °C min?1,holding at 200 °C for 5 min. Then the conversion and selectivity were calculated according to the area of chromatograph peak usingbiphenyl as an internal standard. |