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CHEBI:87434 - 2-octanone

Default Structure
ChEBI IDCHEBI:87434
ChEBI Name2-octanone
Stars
DefinitionA methyl ketone that is octane substituted by an oxo group at position 2.
Last Modified3 August 2021
Submitternamrata
DownloadsMolfile
FormulaC8H16O
Net Charge0
Average Mass128.215
Monoisotopic Mass128.12012
SMILESCCCCCCC(C)=O
InChIInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChIKeyZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
2-octanone (CHEBI:87434) has role metabolite (CHEBI:25212)
2-octanone (CHEBI:87434) is a methyl ketone (CHEBI:51867)
IUPAC Name 
octan-2-one
Synonym  Source
n-hexyl methyl ketoneChEBI
UniProt Name  Source
2-octanoneUniProt
Manual XrefsDatabases
HMDB0031294HMDB
Registry NumbersSources
Reaxys:635843Reaxys
CAS:111-13-7ChemIDplus
CAS:111-13-7NIST Chemistry WebBook
Citations