EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:34800 - isophorone

Default Structure
ChEBI IDCHEBI:34800
ChEBI Nameisophorone
Stars
DefinitionA cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5.
Last Modified14 July 2014
DownloadsMolfile
FormulaC9H14O
Net Charge0
Average Mass138.210
Monoisotopic Mass138.10447
SMILESCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKeyHJOVHMDZYOCNQW-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
solvent  A liquid that can dissolve other substances (solutes) without any change in their chemical composition.
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
solvent  A liquid that can dissolve other substances (solutes) without any change in their chemical composition.
ChEBI Ontology
Outgoing Relation(s)
isophorone (CHEBI:34800) has role plant metabolite (CHEBI:76924)
isophorone (CHEBI:34800) has role solvent (CHEBI:46787)
isophorone (CHEBI:34800) is a cyclic ketone (CHEBI:3992)
isophorone (CHEBI:34800) is a enone (CHEBI:51689)
Incoming Relation(s)
isophorone diisocyanate (CHEBI:53214) has functional parent isophorone (CHEBI:34800)
IUPAC Name 
3,5,5-trimethylcyclohex-2-en-1-one
Synonyms  Source
1,1,3-Trimethyl-3-cyclohexene-5-oneKEGG COMPOUND
3,5,5-Trimethyl-2-cyclohexen-1-onChemIDplus
IsoacetophoroneChemIDplus
IsoforoneChemIDplus
IsooctopheroneChemIDplus
IsophoroneKEGG COMPOUND
Manual XrefsDatabases
1351PPDB
C00030540KNApSAcK
C14743KEGG COMPOUND
HMDB0031195HMDB
IsophoroneWikipedia
Registry NumbersSources
Reaxys:1280721Reaxys
CAS:78-59-1ChemIDplus
CAS:78-59-1KEGG COMPOUND
CAS:78-59-1NIST Chemistry WebBook
Citations