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CAS No. : | 294-62-2 | MDL No. : | MFCD00014258 |
Formula : | C12H24 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DDTBPAQBQHZRDW-UHFFFAOYSA-N |
M.W : | 168.32 | Pubchem ID : | 9268 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.68 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.42 cm/s |
Log Po/w (iLOGP) : | 3.01 |
Log Po/w (XLOGP3) : | 4.1 |
Log Po/w (WLOGP) : | 4.68 |
Log Po/w (MLOGP) : | 5.0 |
Log Po/w (SILICOS-IT) : | 4.0 |
Consensus Log Po/w : | 4.16 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.47 |
Solubility : | 0.0575 mg/ml ; 0.000342 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.81 |
Solubility : | 0.0263 mg/ml ; 0.000156 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.103 mg/ml ; 0.000611 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.21 |
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 |
---|---|---|
(EXAMPLE 12); <strong>[294-62-2]<strong>[294-62-2]Cyclododecan</strong>e</strong> (3 g), t-butyl nitrite (4 mmol), N-hydroxyphthalimide (0.2 mmol), and acetic acid (0.5 ml) were placed in a reactor, and the resulting solution was frozen. The reactor was evacuated, adjusted in pressure to 50 mmHg (6.65 kPa) with argon gas, and sealed, followed by stirring at 75C for 2 hours. After the reaction, the reduced pressure was released to normal pressure, cyclohexane and acetic acid were evaporated and removed, and the residue was combined with triethylamine (0.5 g) and ethyl acetate (1 ml), followed by stirring at 70C for 1 hour. Thereafter ethyl acetate and triethylamine were evaporated and removed, and the residue was combined with hexafluoroisopropanol (2 ml) and cyanuric chloride (0.02 mmol), followed by stirring under reflux conditions for 2 hours. A gas chromatographic analysis was conducted after the reaction to find that 2.9 mmol of laurolactam was formed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Conversion to cyclododecene and cyclododecane at 4 hours was 75.17% with selectivity to cyclododecene at 97.11%. | ||
Conversion to cyclododecene and cyclododecane at 4 hours was 78.89% with selectivity to cyclododecene at 96.71%. | ||
Conversion to cyclododecene and cyclododecane at 3.9 hours was 71.51% with selectivity to cyclododecene at 97.61%. |
Conversion to cyclododecene and cyclododecane at 5 hours was 87.24% with selectivity to cyclododecene at 96.58%. | ||
Conversion to cyclododecene and cyclododecane at 4.12 hours was 90.08% with selectivity to cyclododecene at 96.08%. | ||
Conversion to cyclododecene and cyclododecane at 3.62 hours was 86.31% with selectivity to cyclododecene at 96.52%. | ||
Example 7 The same procedure as in Example 1 was followed using the dimethyl ester of adipic acid as the solvent. Conversion to cyclododecene and cyclododecane at 4.25 hours was 80.37% with selectivity to cyclododecene at 96.60%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With sodium tetrahydroborate; hydrogen; nickel dichloride; In isopropyl alcohol; at 50℃; under 760.051 Torr; for 6h; | General procedure: Anhydrous nickel(II) chloride, 1.75 g (14 mmol), was added to a suspension of 1.1 g (30 mmol) of NaBH4 in 20 mL of propan-2-ol to obtain a black colloidal solution. Hydrogen was passed through the solution at a flow rate of 15-20 mL/min, 34 g (0.3 mol) of oct-1-ene (1) was added, and the mixture was stirred for 6 h at 50-60 C. The mixture was cooled, 1 mL of water was added to accelerate coagulation of the catalyst, the precipitate was filtered off, the solvent was removed from the filtrate by distillation through a column, and the residue was distilled. Yield 28 g (0.246 mol, 82%), bp 124-127C[20]. Mass spectrum, m/z (Irel, %): 114 (5) [M]+, 85(25), 71 (20), 57 (33), 43 (100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With di-tert-butyl peroxide; tributylmethylammonium hypophosphite; at 100℃; for 1h; | Typical procedure for deoxygenation of alcohols with TBMAP: a mixture of 1,2:5,6-di-O-isopropylidene3-O-(methylthio)thiocarbonyl-alpha-d-glucofuranose (6a) (547 mg, 1.56 mmol), TBMAP (2.07 g, 7.81 mmol) and (tBuO)2 (71 muL, 0.39 mmol) was heated at 100 C for 1 h. After completion of reaction, mixture was diluted with CH2Cl2, then washed with aqueous Na2S2O3 solution, dried over MgSO4, and evaporated the solvent in vacuo. The residue was purified by flash column chromatography over silica gel (n-hexane/EtOAc, 7:3) to furnish 3-deoxy-1,2:5,6-di-O-isopropylidene-alpha-d-glucofuranose (7a) (309 mg, 81%). |