CHEBI:5672 - heptan-2-one

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ChEBI Name heptan-2-one
ChEBI ID CHEBI:5672
Definition A dialkyl ketone with methyl and pentyl as the 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
InChI InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKey CATSNJVOTSVZJV-UHFFFAOYSA-N
SMILES CCCCCC(C)=O
Roles Classification
Biological Role(s): pheromone
A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour.
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
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ChEBI Ontology
Outgoing heptan-2-one (CHEBI:5672) has role mouse metabolite (CHEBI:75771)
heptan-2-one (CHEBI:5672) has role pheromone (CHEBI:26013)
heptan-2-one (CHEBI:5672) is a dialkyl ketone (CHEBI:18044)
heptan-2-one (CHEBI:5672) is a methyl ketone (CHEBI:51867)
IUPAC Name
heptan-2-one
Synonyms Sources
2-Heptanone KEGG COMPOUND
butylacetone NIST Chemistry WebBook
Heptan-2-one KEGG COMPOUND
Heptan-2-one KEGG COMPOUND
Methyl n-amyl ketone KEGG COMPOUND
methyl pentyl ketone ChemIDplus
n-amyl methyl ketone NIST Chemistry WebBook
n-pentyl methyl ketone NIST Chemistry WebBook
Database Links Databases
2-Heptanone Wikipedia
C00001254 KNApSAcK
C08380 KEGG COMPOUND
LMFA12000004 LIPID MAPS
View more database links
Registry Numbers Types Sources
110-43-0 CAS Registry Number ChemIDplus
110-43-0 CAS Registry Number NIST Chemistry WebBook
1699063 Beilstein Registry Number ChemIDplus
1699063 Reaxys Registry Number Reaxys
305860 Gmelin Registry Number Gmelin
Citations Waiting for Citations Types Sources
12769891 PubMed citation CiteXplore
14759148 PubMed citation CiteXplore
16025460 PubMed citation CiteXplore
20416794 PubMed citation CiteXplore
2270874 PubMed citation CiteXplore
Last Modified
23 October 2015