isophorone (CHEBI:34800)

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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.

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Formula

C9H14O

Net Charge

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.

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

Last Modified

14 July 2014