CHEBI:34800 - isophorone

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ChEBI Name isophorone
ChEBI ID CHEBI:34800
Definition A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
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Wikipedia License
para-Cresol, also 4-methylphenol, is an organic compound with the formula CH3C6H4(OH). It is a colourless solid that is widely used intermediate in the production of other chemicals. It is a derivative of phenol and is an isomer of o-cresol and m-cresol.
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Formula C9H14O
Net Charge 0
Average Mass 138.20690
Monoisotopic Mass 138.10447
InChI InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey HJOVHMDZYOCNQW-UHFFFAOYSA-N
SMILES CC1=CC(=O)CC(C)(C)C1
Roles Classification
Chemical Role(s): solvent
A liquid that can dissolve other substances (solutes) without any change in their chemical composition.
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application(s): solvent
A liquid that can dissolve other substances (solutes) without any change in their chemical composition.
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ChEBI Ontology
Outgoing 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 isophorone diisocyanate (CHEBI:53214) has functional parent isophorone (CHEBI:34800)
IUPAC Name
3,5,5-trimethylcyclohex-2-en-1-one
Synonyms Sources
1,1,3-Trimethyl-3-cyclohexene-5-one KEGG COMPOUND
3,5,5-Trimethyl-2-cyclohexen-1-on ChemIDplus
Isoacetophorone ChemIDplus
Isoforone ChemIDplus
Isooctopherone ChemIDplus
Isophorone KEGG COMPOUND
Izoforon ChemIDplus
Manual Xrefs Databases
1351 PPDB
C00030540 KNApSAcK
C14743 KEGG COMPOUND
HMDB0031195 HMDB
Isophorone Wikipedia
View more database links
Registry Numbers Types Sources
1280721 Reaxys Registry Number Reaxys
78-59-1 CAS Registry Number NIST Chemistry WebBook
78-59-1 CAS Registry Number ChemIDplus
Citations Types Sources
23183344 PubMed citation Europe PMC
23472460 PubMed citation Europe PMC
23506080 PubMed citation Europe PMC
23923622 PubMed citation Europe PMC
Last Modified
14 July 2014