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.

Supplier Information	ChemicalBook:CB5855401, ZINC000005854633

Download	Molfile XML SDF

Wikipedia	License
Tephrosin is rotenoid. It is a natural fish poison found in the leaves and seeds of Tephrosia purpurea and T. vogelii.
Read full article at Wikipedia

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

Citations

Last Modified

14 July 2014