CHEBI:87434 - 2-octanone

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ChEBI Name 2-octanone
ChEBI ID CHEBI:87434
Definition A methyl ketone that is octane substituted by an oxo group at position 2.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C8H16O
Net Charge 0
Average Mass 128.21200
Monoisotopic Mass 128.12012
InChI InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChIKey ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
SMILES CCCCCCC(C)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 ketone ChEBI
Manual Xref Database
HMDB0031294 HMDB
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Registry Numbers Types Sources
111-13-7 CAS Registry Number ChemIDplus
111-13-7 CAS Registry Number NIST Chemistry WebBook
635843 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
25808206 PubMed citation Europe PMC
Last Modified
23 October 2015