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CHEBI:195392 - 4-methylcyclohexanone

ChEBI IDCHEBI:195392
ChEBI Name4-methylcyclohexanone
Stars
DefinitionA member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4.
Last Modified18 July 2023
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC7H12O
Net Charge0
Average Mass112.172
Monoisotopic Mass112.08882
SMILESCC1CCC(=O)CC1
InChIInChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChIKeyVGVHNLRUAMRIEW-UHFFFAOYSA-N
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
Application:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
ChEBI Ontology
Outgoing Relation(s)
4-methylcyclohexanone (CHEBI:195392) has role flavouring agent (CHEBI:35617)
4-methylcyclohexanone (CHEBI:195392) has role plant metabolite (CHEBI:76924)
4-methylcyclohexanone (CHEBI:195392) is a cyclohexanones (CHEBI:23482)
IUPAC Name 
4-methylcyclohexanone
Synonyms  Source
4-methyl-1-cyclohexanoneChEBI
p-methylcyclohexanoneNIST Chemistry WebBook
para-methylcyclohexanoneNIST Chemistry WebBook
4-methylcyclohexane-1-oneChEBI
4-methyl-1-oxocyclohexaneChEBI
4-methyl-cyclohexan-1-oneChEBI
UniProt Name  Source
4-methylcyclohexanoneUniProt
Manual XrefsDatabases
C00050722KNApSAcK
HMDB0031540HMDB
FDB008150FooDB
Registry NumbersSources
Reaxys:506746Reaxys
CAS:589-92-4NIST Chemistry WebBook
Citations