1-Acetylcyclohexene

HCID 13612CAS 88449-93-8

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)C1=CCCCC1
InChIKey: LTYLUDGDHUEBGX-UHFFFAOYSA-N
Molecular formula: C8H12O
Average molar mass: 124.18 g/mol
Monoisotopic mass: 124.088815

Names & identifiers

Preferred name: 1-Acetylcyclohexene
IUPAC: 1-(cyclohexen-1-yl)ethanone
English name: 1-Acetyl-1-cyclohexene
Molecular formula: C8H12O
Molecular weight: 124.18

Names & synonyms

1-Acetyl-1-cyclohexene932-66-11-AcetylcyclohexeneEthanone, 1-(1-cyclohexen-1-yl)-Methyl 1-cyclohexenyl ketoneKetone, 1-cyclohexen-1-yl methyl1-Cyclohexen-1-yl methyl ketoneCyclohex-1-enylmethylketone1-cyclohexenyl methyl ketone7539U6WQBLEINECS 213-256-5NSC 12216

Show more names

1-(cyclohex-1-en-1-yl)ethanone1-CYCLOHEXENYLETHANONE2-Acetyl-1-cyclohexene1-ACETYL-1-CYCLOHEXANE

NSC-122161-(1-CYCLOHEXEN-1-YL)ETHANONE1-cyclohex-1-en-1-ylethanone1-CYCLOHEXEN-1-YLETHANONE1Acetyl1cyclohexeneCyclohex1enylmethylketoneRefChem:429027213-256-5

Database identifiers

CAS: 88449-93-8、932-66-1
PubChem CID: 13612
DTXSID: DTXSID50862478
ChEMBL: CHEMBL5279035
UNII: 7539U6WQBL
EC Number: 213-256-5
Nikkaji: J80.022H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 145

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear yellow liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 73 °C · 73 °C
Boiling point: 201 · 201-202 °C(lit.)
Density: 0.966 g/mL · 0.966 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.49(lit.)
Flash point: 150 °F · 150 °F
storage temp.: 2 · Storage temp. 2-8°C
form: Liquid
color: Clear slightly yellow
InChI: InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3
InChIKey: LTYLUDGDHUEBGX-UHFFFAOYSA-N
SMILES: C(=O)(C1CCCCC=1)C
LogP: 1.648 · 1.648 (est)
CAS DataBase Reference: 932 · 932-66-1
FDA UNII: 7539 U6WQBL · 7539U6WQBL
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H302
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29142990 · 29142990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, 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.