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. : | 3973-17-9 | MDL No. : | MFCD09751410 |
Formula : | C6H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JVSJDKRMKRFRBT-UHFFFAOYSA-N |
M.W : | 114.14 | Pubchem ID : | 12951375 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.36 |
TPSA : | 29.46 Ų |
GI absorption : | High |
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) : | -7.04 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | -0.06 |
Log Po/w (WLOGP) : | 0.1 |
Log Po/w (MLOGP) : | 0.46 |
Log Po/w (SILICOS-IT) : | 0.58 |
Consensus Log Po/w : | 0.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.31 |
Solubility : | 55.7 mg/ml ; 0.488 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.11 |
Solubility : | 89.1 mg/ml ; 0.781 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.32 |
Solubility : | 55.0 mg/ml ; 0.482 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.08 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P233-P241-P264-P280-P312-P362-P501 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319 | 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 |
---|---|---|
(i) Na, (ii) /BRN= 506005/; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide | ||
With hydrogenchloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Rk. mit KOH (Destillation); | ||
2,6-Dimethyl-1,4-dioxen (30percent), 2-Methyl-6-methylen-1,4-dioxan (15percent), 4-Methyl-2-vinyl-1,3-dioxolan (55percent); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
H-CC-CH2OH, BF3-Etherat, Methylethylenoxid (-5 bis 0grad ruehren, dann ueber Nacht stehen lassen); | ||
Mononatrium-Verb. v. Propylenglykol, Prop-2-inylchlorid; | ||
1,2-Epoxy-propan, Propargylalkohol, saure oder alk. Lsg.; |
Propargylalkohol, Propylenoxid; | ||
6 EXAMPLE 6 EXAMPLE 6 560 parts of propargyl alcohol (10 moles) and 5.6 parts of thiodiglycol were reacted at 95° to 100°C as described in Example 1 with 609 parts of propylene oxide (10.5 moles). 1155 parts of crude propylene glycol monopropargyl ether were obtained and, after distillation, 1094 parts of pure ether of b.p. 74°C (15 mm) and nD20 = 1.4449 were recovered. | ||
Propargylalkohol, Propylenoxid; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With sodium hydroxide; benzyltriethylammonium bromide In acetonitrile at 65℃; for 14h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | Stage #1: propylene glycol; propargyl bromide With sodium hydride In N,N-dimethyl-formamide at 100℃; for 7h; Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With triethylamine at 20℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methyloxirane | 9 EXAMPLE 9 EXAMPLE 9 560 parts of propargyl alcohol (10 moles) and 5.6 parts of dimethyl formamide were reacted at 95° to 100°C as described in Example 1 with 609 parts of propylene oxide (10.5 moles). 1150 parts of crude propylene glycol monopropargyl ether were obtained and, after distillation, 1088 parts of pure ether of b.p. 74°C (15 mm) and nD20 = 1.4449 were recovered. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methyloxirane | 3 EXAMPLE 3 EXAMPLE 3 560 parts of propargyl alcohol (10 moles) and 5.6 parts of triphenyl phosphine were reacted at 95° to 100°C as described in Example 1 with 609 parts of propylene oxide (10.5 moles). 1161 parts of crude propylene glycol monopropargyl ether were obtained, and, after distillation, 1098 parts of pure ether of b.p. 74°C (15 mm) and nD20 = 1.4449 were recovered. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydride In tetrahydrofuran Heating; Title compound not separated from byproducts.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19.1 mg | Stage #1: diphenylsilane With potassium <i>tert</i>-butylate; nickel diacetate; trimethyl 5-((butylamino)(hydroxy)methylene)-4-(butylcarbamoyl)cyclopenta-1,3-diene-1,2,3-tricarboxylate In acetonitrile for 0.0833333h; Inert atmosphere; Stage #2: prop-2-ynyloxymethyl-oxirane With boron trifluoride diethyl etherate In acetonitrile at 20℃; for 16h; Inert atmosphere; Sealed tube; Stage #3: With methanol; water; sodium hydroxide In acetonitrile at 20℃; for 8h; Inert atmosphere; Sealed tube; |