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CHEBI:87365 - propyl hexanoate

ChEBI IDCHEBI:87365
ChEBI Namepropyl hexanoate
Stars
DefinitionA hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol.
Last Modified23 October 2015
Submitternamrata
DownloadsMolfile
FormulaC9H18O2
Net Charge0
Average Mass158.241
Monoisotopic Mass158.13068
SMILESCCCCCC(=O)OCCC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKeyHTUIWRWYYVBCFT-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)
propyl hexanoate (CHEBI:87365) has functional parent propan-1-ol (CHEBI:28831)
propyl hexanoate (CHEBI:87365) has role metabolite (CHEBI:25212)
propyl hexanoate (CHEBI:87365) is a hexanoate ester (CHEBI:87656)
IUPAC Name 
propyl hexanoate
Synonyms  Source
caproic acid propyl esterChEBI
caproyl acid propyl esterChEBI
hexanoic acid propyl esterChEBI
n-propyl hexanoatenNIST Chemistry WebBook
propyl caproateChEBI
Registry NumbersSources
Reaxys:1752238Reaxys
CAS:626-77-7ChemIDplus
CAS:626-77-7NIST Chemistry WebBook