3-Methyl-2-butenenitrile

HCID 94301

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Basic information

CAS: 4786-24-7
Standard SMILES: CC(C)=CC#N
InChIKey: AUGKLUNRHYPDAM-UHFFFAOYSA-N
Molecular formula: C5H7N
Average molar mass: 81.12 g/mol
Monoisotopic mass: 81.05784922

Overview

an unsaturated aliphatic nitrile; structure in first source

Names & identifiers

Preferred name: 3-Methyl-2-butenenitrile
IUPAC: 3-methylbut-2-enenitrile
English name: 3-Methylcrotononitrile
Molecular formula: C5H7N
Molecular weight: 81.12

Names & synonyms

4786-24-73-Methyl-2-butenenitrile2-Butenenitrile, 3-methyl-KLX2QO8EUYMe-butenenitrileNSC-221457DTXSID40197307RefChem:503654DTXCID10119798225-336-73-methylbut-2-enenitrile3-METHYLCROTONONITRILE

Show more names

3-METHYLCROTONONITRILE 96+%

EINECS 225-336-7senecionitrileNSC221457METHYLCROTONITRILEUNII-KLX2QO8EUY?,?-Dimethylacrylonitrile3,3-dimethyl acrylonitrile(CH3)2C=CHCN

Database identifiers

CAS: 4786-24-7
PubChem CID: 94301
DTXSID: DTXSID40197307
UNII: KLX2QO8EUY
EC Number: 225-336-7
Nikkaji: J262.453B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 98.4

Experimental & physicochemical properties

SpringerMaterials PropertiesCoriolis coupling

Physicochemical properties

Boiling point: 141.6 · 141.6-141.8 °C(Press: 757 Torr)
Density: 1.4372 g/cm3 · 1.43720 g/cm3
InChI: InChI=1S/C5H7N/c1-5(2)3-4-6/h3H,1-2H3
InChIKey: AUGKLUNRHYPDAM-UHFFFAOYSA-N
SMILES: C(#N)/C=C(/C)\C
FDA UNII: 2 QO8EUY · KLX2QO8EUY
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.