CHEBI:50139 - heptan-3-one

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ChEBI Name heptan-3-one
ChEBI ID CHEBI:50139
Definition A dialkyl ketone with butyl and ethyl as the two alkyl groups.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C7H14O
Net Charge 0
Average Mass 114.18546
Monoisotopic Mass 114.104
InChI InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKey NGAZZOYFWWSOGK-UHFFFAOYSA-N
SMILES CCCCC(=O)CC
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.
Application(s): biomarker
A substance used as an indicator of a biological state.
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ChEBI Ontology
Outgoing heptan-3-one (CHEBI:50139) has role biomarker (CHEBI:59163)
heptan-3-one (CHEBI:50139) has role metabolite (CHEBI:25212)
heptan-3-one (CHEBI:50139) is a dialkyl ketone (CHEBI:18044)
Incoming methadone (CHEBI:6807) has functional parent heptan-3-one (CHEBI:50139)
IUPAC Name
heptan-3-one
Synonyms Sources
3-Heptanone ChemIDplus
Äthylbutylketon ChemIDplus
Butyl ethyl ketone ChemIDplus
Ethyl n-butyl ketone ChemIDplus
Ethyl-n-butyl ketone ChemIDplus
Ethylbutylcetone ChemIDplus
n-Butyl ethyl ketone ChemIDplus
Manual Xrefs Databases
3-Heptanone Wikipedia
HMDB0031482 HMDB
View more database links
Registry Numbers Types Sources
106-35-4 CAS Registry Number NIST Chemistry WebBook
106-35-4 CAS Registry Number ChemIDplus
506161 Reaxys Registry Number Reaxys
506161 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
22284503 PubMed citation Europe PMC
23870484 PubMed citation Europe PMC
Last Modified
23 October 2015