2-Methylenehexanal

HCID 70612

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1070-66-2
Standard SMILES: C=C(C=O)CCCC
InChIKey: IWEWQGKFUYQGSN-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Names & identifiers

Preferred name: 2-Methylenehexanal
IUPAC: 2-methylidenehexanal
English name: 2-methylenehexanal
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

2-Methylenehexanal2-Butylacrolein1070-66-2BF22JRQ925DTXSID80147866RefChem:88314DTXCID1070357213-978-02-methylidenehexanalHexanal, 2-methylene-2-methylene-hexanal2-n-Butylacrolein

Show more names

2-Butylacrylaldehydealpha-n-butylacrolein

EINECS 213-978-0CCRIS 8136alpha-butylacrolein2-Butylacrylaldehyde #2-Butylacrolein, 95%BUTYLACROLEIN, 2-2-N-BUTYL ACROLEINUNII-BF22JRQ925

Database identifiers

CAS: 1070-66-2
PubChem CID: 70612
DTXSID: DTXSID80147866
UNII: BF22JRQ925
EC Number: 213-978-0
Nikkaji: J217.185F

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 84.4

Physicochemical properties

Boiling point: 53 · 53-55 °C(Press: 30 Torr)
Density: 0.8408 g/cm3 · 0.8408 g/cm3
LogP: 2.21 · 2.210 (est)
FDA UNII: 22 JRQ925 · BF22JRQ925
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H319-H226-H332-H335
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
RIDADR: 1993 · 1993
HazardClass: 3.2 · 3.2
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

ridadr: 1993
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_class: 3.2
packing_group: III
Hazard statements: H302-H312-H319-H226-H332-H335
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P