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CHEBI:5672 - heptan-2-one

ChEBI IDCHEBI:5672
ChEBI Nameheptan-2-one
Stars
DefinitionA dialkyl ketone with methyl and pentyl as the alkyl groups.
Last Modified4 September 2017
DownloadsMolfile
FormulaC7H14O
Net Charge0
Average Mass114.188
Monoisotopic Mass114.10447
SMILESCCCCCC(C)=O
InChIInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKeyCATSNJVOTSVZJV-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
pheromone  A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour.
ChEBI Ontology
Outgoing Relation(s)
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  Source
Heptan-2-oneKEGG COMPOUND
2-HeptanoneKEGG COMPOUND
Methyl n-amyl ketoneKEGG COMPOUND
n-pentyl methyl ketoneNIST Chemistry WebBook
n-amyl methyl ketoneNIST Chemistry WebBook
methyl pentyl ketoneChemIDplus
UniProt Name  Source
heptan-2-oneUniProt
Manual XrefsDatabases
C08380KEGG COMPOUND
LMFA12000004LIPID MAPS
2-HeptanoneWikipedia
C00001254KNApSAcK
Registry NumbersSources
Gmelin:305860Gmelin
Reaxys:1699063Reaxys
CAS:110-43-0KEGG COMPOUND
CAS:110-43-0ChemIDplus
CAS:110-43-0NIST Chemistry WebBook
Citations