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. : | 625-38-7 | MDL No. : | MFCD00002782 |
Formula : | C4H6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PVEOYINWKBTPIZ-UHFFFAOYSA-N |
M.W : | 86.09 | Pubchem ID : | 32743 |
Synonyms : |
Vinylacetic acid
|
Chemical Name : | 3-Butenoic Acid |
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 22.64 |
TPSA : | 37.3 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) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 0.84 |
Log Po/w (XLOGP3) : | 0.53 |
Log Po/w (WLOGP) : | 0.65 |
Log Po/w (MLOGP) : | 0.38 |
Log Po/w (SILICOS-IT) : | 0.12 |
Consensus Log Po/w : | 0.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.58 |
Solubility : | 22.9 mg/ml ; 0.266 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.88 |
Solubility : | 11.2 mg/ml ; 0.13 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.0 |
Solubility : | 86.3 mg/ml ; 1.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.52 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P271-P280-P210-P304+P340-P303+P361+P353-P305+P351+P338-P310-P363-P370+P378-P330-P331-P403+P233-P501 | UN#: | 3265 |
Hazard Statements: | H227-H314 | Packing Group: | Ⅱ |
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 diethyl ether; hydrogen bromide | ||
With hydrogen bromide | ||
With hydrogen bromide; acetic acid |
With water; hydrogen bromide | ||
With hexane; hydrogen bromide; diphenylamine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With toluene-4-sulfonic acid; hydroquinone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With toluene-4-sulfonic acid; hydroquinone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With Oxone; sodium hydrogencarbonate In water; acetone at 20℃; for 4h; | |
7 g | With 3-chloro-benzenecarboperoxoic acid In dichloromethane Ambient temperature; | |
With Oxone In water-d2 for 1.41667h; Ambient temperature; pH 6.8 (phosphate buffer); Yield given; |
With magnesium monoperoxyphthalate hexahydrate In water-d2 for 18h; Ambient temperature; pH 6.5 (phosphate buffer); Yield given; | ||
With Oxone; potassium hydroxide In water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 30 % Spectr. 2: 70 % Spectr. | With Oxone In water-d2 for 60h; Ambient temperature; pH 3 to 1; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 27.5% 2: 9.2% 3: 63.3% | With cyclohexene In gas at 350.1℃; ΔE(exct.); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With acetylacetonatodicarbonylrhodium(l); hydrogen; pyridinium p-toluenesulfonate; 6,6′-[(3,3′-di-tert-butyl-5,5′-dimethoxy-1,1′-biphenyl-2,2′-diyl)bis(oxy)]bis(di-benzo[d,f][1,3,2]dioxaphosphepin) In tetrahydrofuran at 75℃; for 1.5h; Inert atmosphere; Microwave irradiation; optical yield given as %de; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With pyridine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane at 20℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With toluene-4-sulfonic acid In toluene at 130℃; for 4h; Dean-Stark; Inert atmosphere; | 3 (Example 3)Synthesis of 3-methoxy-1-butyl-3-butenoate Vinylacetic acid synthesized in Example 1 (formula (1-0), 7.75 g, 90 mmol), 3-methoxy in a 100 mL two-necked flask equipped with a Dimroth reflux condenser, a Dean-Stark trap, and a nitrogen introduction tube -1-Butanol (9.37 g, 90 mmol), p-toluenesulfonic acid monohydrate (0.86 g, 4.5 mmol) and toluene (35 mL) were added. The two-necked flask was immersed in an oil bath, and the temperature of the oil bath was raised to 130 ° C. While maintaining the same temperature, the mixture was stirred for 4 hours under a nitrogen stream to distill off the by-produced water. The two-necked flask was cooled to room temperature (25 ° C.), washed three times with saturated aqueous sodium hydrogen carbonate (10 mL), further washed twice with distilled water (10 mL), and then dried over magnesium sulfate. After removing the magnesium sulfate, the solution was concentrated under reduced pressure. The resulting concentrated residue was distilled under reduced pressure in the same manner as in Example 2 to isolate compound (1-2a) (3-methoxy-1-butyl-3-butenoate) (12.33 g, yield 80%). The physical properties of the obtained compound (1-2a) are shown below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With bis(1,5-cyclooctadiene)nickel (0); potassium <i>tert</i>-butylate; butan-1-ol at 40℃; Sealed tube; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With bis-triphenylphosphine-palladium(II) chloride; copper diacetate In N,N-dimethyl-formamide at 100℃; for 10h; Sealed tube; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With dmap; diisopropyl-carbodiimide In dichloromethane at 20℃; for 2.5h; |