2-Cyclohexen-1-one

HCID 13594CAS 25512-62-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1C=CCCC1
InChIKey: FWFSEYBSWVRWGL-UHFFFAOYSA-N
Molecular formula: C6H8O
Average molar mass: 96.13 g/mol
Monoisotopic mass: 96.05751488

Overview

Cyclohex-2-enone is a cyclohexenone having its C=C double bond at the 2-position.

Names & identifiers

Preferred name: 2-Cyclohexen-1-one
IUPAC: cyclohex-2-en-1-one
English name: Cyclohexenone
Molecular weight: 0

Names & synonyms

2-CYCLOHEXEN-1-ONECyclohex-2-enone930-68-7Cyclohex-2-en-1-one2-Cyclohexenone3-Oxocyclohexenecyclohexen-3-oneDTXSID1024881CHEBI:15977NSC-59710DTXCID804881445160R1U6

Show more names

FEMA NO. 4517RefChem:909756213-223-5Cyclohexenone1-Cyclohexen-3-oneCyclohexen-1-one2-Cyclohexene-1-oneMFCD00001577

Database identifiers

CAS: 25512-62-3、930-68-7
PubChem CID: 13594
DTXSID: DTXSID1024881
ChEMBL: CHEMBL1439332
ChEBI: CHEBI:15977
UNII: 445160R1U6
EC Number: 213-223-5
Nikkaji: J55.441C

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

SpringerMaterials PropertiesChemical shift

LogP0.61

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.988-0.998 (20 °C)

Solubility · 2 items

Very slightly soluble

Soluble (in ethanol)

Physicochemical properties

Boiling point: 63 °C · 63 °C(Press: 14 Torr)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 166 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: 2-Cyclohexen-1-one

Status: Active Update: 16-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21787

Cyclohexenone: Does not have an individual approval but may be used under an appropriate group standard

2-Cyclohexen-1-one: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards SummaryA strong sensitizer; [Kanerva, p. 1775] An eye irritant; Harmful by ingestion; Toxic by inhalation and skin absorption; [Alfa Aesar MSDS] See Cyclohexanone. See Carvone and Isophorone.

Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)