2-Cyclohexen-1-one, 2,5,6-trimethyl-

HCID 89264CAS 20030-30-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC1=CCC(C)C(C)C1=O
InChIKey: QAQCUBLNHBKTRM-UHFFFAOYSA-N
Molecular formula: C9H14O
Average molar mass: 138.21 g/mol
Monoisotopic mass: 138.10446507

Names & identifiers

Preferred name: 2-Cyclohexen-1-one, 2,5,6-trimethyl-
IUPAC: 2,5,6-trimethylcyclohex-2-en-1-one
English name: 2,5,6-trimethylcyclohex-2-en-1-one
Molecular formula: C9H14O
Molecular weight: 138.21

Names & synonyms

2,5,6-Trimethylcyclohex-2-en-1-one20030-30-22-Cyclohexen-1-one, 2,5,6-trimethyl-2,5,6-Trimethyl-2-cyclohexen-1-oneEINECS 243-473-0DTXSID80885110EC 243-473-0RefChem:470847DTXCID801024512243-473-0SCHEMBL36791112,3,6-trimethylcyclohex-5-en-1-one

Show more names

2,5,6-TRIMETHYL-2-CYCLOHEXENONE2,3,6-Trimethylcyclohexen-1-onTRIMETHYL-(2,5,6)-CYCLOHEX-2-EN-1-ON

2,3,6-trimethyl-cyclohex-5-en-1-one2,5,6-trimethyl-cyclohex-2-en-1-one2,5,6-trimethylcyclohex-2-en- 1-oneNS00009431

Database identifiers

CAS: 20030-30-2
PubChem CID: 89264
DTXSID: DTXSID80885110
EC Number: 243-473-0
Nikkaji: J280.425E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 179

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Cosmetics Ingredients Functions: PERFUMING
LogP: 1.676 · 1.676 (est)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 2 · 2-Cyclohexen-1-one, 2,5,6-trimethyl- (20030-30-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
RIDADR: 1993 · 1993
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (64.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 364 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 13-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17452

2-Cyclohexen-1-one, 2,5,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (64.3%)

Safety data

tsca: TSCA listed
ridadr: 1993
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 3.2
packing_group: III
Hazard statements: H315-H302
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501