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3-Butenoic acid

3-Butenoic acid structure

CAS No:
625-38-7
Formula:
C4H6O2
Chemical Name:
3-Butenoic acid
Synonyms:
3-Butenoic acid;Vinylacetic acid;Acetic acid,ethenyl-;β-Butenoic acid;NSC 44546;172702-78-2
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

Description

clear colourless to yellow liquid

But-3-enoic acid is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of a but-3-enoate.

3-Butenoic acid Basic Attributes

Molecular Weight：

86.09

Exact Mass：

86.09

EC Number：

210-892-5

NSC Number：

44546|43973

DSSTox ID：

DTXSID60211539

HScode：

2916190090

Characteristics

PSA：

37.3

XLogP3：

0.5

Density：

1.0096 g/cm³ @ Temp: 20 °C

Melting Point：

-35 °C

Boiling Point：

169 °C

Flash Point：

65.6±0.0 °C

Refractive Index：

1.432

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

3265

wgk germany：

hazard class code：

safety instructions：

S26-S36/37/39-S45

Marks：

C:Corrosive;

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H302-H314

GHS Classification：

|Danger|H302 (82.98%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-butenoic acid

3-Butenoic acid Use and Manufacturing

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

Computed Properties

Molecular Weight:86.09
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:86.036779430
Monoisotopic Mass:86.036779430
Topological Polar Surface Area:37.3
Heavy Atom Count:6
Complexity:65.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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