1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone (CHEBI:53220)

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ChEBI Name	1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone

ChEBI ID	CHEBI:53220

Definition	An enone with a trimethylcyclohexenyl substituent at C-1.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C13H20O

Net Charge

Average Mass

192.29730

Monoisotopic Mass

192.15142

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+

InChIKey

CRIGTVCBMUKRSL-FNORWQNLSA-N

SMILES

C\C=C\C(=O)C1C(C)=CCCC1(C)C

Roles Classification
Biological Role(s):	allergen A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.

Application(s):	fragrance A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.

ChEBI Ontology
Outgoing	1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone (CHEBI:53220) has role allergen (CHEBI:50904) 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone (CHEBI:53220) has role fragrance (CHEBI:48318) 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone (CHEBI:53220) is a enone (CHEBI:51689)

IUPAC Name

(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

Synonyms	Sources
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone	ChEBI
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one	ChemIDplus
4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one	ChemIDplus
alpha-Damascone	ChemIDplus
TMCHB	ChemIDplus

Last Modified

20 May 2013