3-Methyl-3-butenoic acid

HCID 417575
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Basic information

CAS
1617-31-8
Standard SMILES
C=C(C)CC(=O)O
InChIKey
IGRURXZWJCSNKU-UHFFFAOYSA-N
Molecular formula
C5H8O2
Average molar mass
100.12 g/mol
Monoisotopic mass
100.0524295

Overview

Isopropenylacetic acid is a methyl-branched fatty acid.

Names & identifiers

Preferred name
3-Methyl-3-butenoic acid
IUPAC
3-methylbut-3-enoic acid
English name
3-Butenoic acid, 3-Methyl-
Molecular formula
C5H8O2
Molecular weight
100.12

Names & synonyms

3-methylbut-3-enoic acid1617-31-83-Methyl-3-butenoic acid3-Butenoic acid, 3-methyl-3-Methylvinylacetic acidButanoic acid, 3-methylene-R0Z725B1UADTXSID001313242RefChem:503774DTXCID601743063838-020-4Isopropenylacetic acid
Show more names
MFCD090383923-methylbut-3-enoicacid3-methyl-3-butenonic acid3-methyl-but-3-enoic acidUNII-R0Z725B1UASCHEMBL75359CH2=C(CH3)CH2COOHSCHEMBL981065

Database identifiers

CAS
1617-31-8
PubChem CID
417575
DTXSID
DTXSID001313242
ChEBI
CHEBI:178220
UNII
R0Z725B1UA
EC Number
838-020-4
Nikkaji
J496.585J

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point
21 °C · 21°C
Boiling point
194.4 °C · 194.4°C (estimate)
Density
0.9776 · 0.9776 (rough estimate)
refractive index
1.4191 · 1.4191 (estimate)
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Oil

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word
Danger
Symbol(GHS)
GHS07,GHS08,GHS05
Hazard statements
H317-H302-H341-H314
Precautionary statements
P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P201-P202-P281-P308+P313-P405-P501

Chemistry & industry

Upstream & downstream products

Suppliers25 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]

Additional notes

DefinitionChEBI: Isopropenylacetic acid is a methyl-branched fatty acid.

Related reactions

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New reaction record

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Compound notes

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CAS 1617-31-8 3-Methyl-3-butenoic acid (HCID 417575)｜Huagongshe