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

Default Structure
ChEBI IDCHEBI:53220
ChEBI Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone
Stars
DefinitionAn enone with a trimethylcyclohexenyl substituent at C-1.
Last Modified20 May 2013
Submitterzjosephs
DownloadsMolfile
FormulaC13H20O
Net Charge0
Average Mass192.302
Monoisotopic Mass192.15142
SMILESC/C=C/C(=O)C1C(C)=CCCC1(C)C
InChIInChI=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+
InChIKeyCRIGTVCBMUKRSL-FNORWQNLSA-N
Roles Classification
Biological Role:
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:
fragrance  A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
ChEBI Ontology
Outgoing Relation(s)
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  Source
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenoneChEBI
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-oneChemIDplus
4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-oneChemIDplus
alpha-DamasconeChemIDplus
TMCHBChemIDplus
Manual XrefsDatabases
KR20080008859Patent
US2008096790Patent
US4990496Patent
Registry NumbersSources
Reaxys:2208707Reaxys
CAS:43052-87-5ChemIDplus
Citations