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+ |
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CAS No. : | 21983-72-2 | MDL No. : | MFCD00075266 |
Formula : | C6H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UFQBSPGKRRSATO-UHFFFAOYSA-N |
M.W : | 132.16 | Pubchem ID : | 140871 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 33.36 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.11 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 0.0 |
Log Po/w (WLOGP) : | 0.58 |
Log Po/w (MLOGP) : | -0.01 |
Log Po/w (SILICOS-IT) : | 0.4 |
Consensus Log Po/w : | 0.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.46 |
Solubility : | 45.7 mg/ml ; 0.346 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.3 |
Solubility : | 66.6 mg/ml ; 0.504 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.87 |
Solubility : | 17.7 mg/ml ; 0.134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P403+P235 | UN#: | 1224 |
Hazard Statements: | H225 | 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 |
---|---|---|
83% | at 15℃; for 8.5 h; Green chemistry | Reaction flask was added 2,3-butanone (47.3g, 0.55mol), open the stirring,A mixture of trimethyl orthoformate (64.13 g, 0.605 mol) and p-toluenesulfonic acid (0.19 g) was slowly added dropwise at 15 ° C for 1.5 hours.The reaction was continued at 15°C for 7 hours and the reaction was completed.Then, potassium carbonate (1 g) was added for neutralization, stirred for 1 hour and distilled under reduced pressure of 100 mmHg to obtain a crude product.The product was distilled again at 90 ° C / 200 mbar. Yield: 83percent. |
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