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CHEBI:87374 - propyl octanoate

Default Structure
ChEBI IDCHEBI:87374
ChEBI Namepropyl octanoate
Stars
DefinitionAn octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol.
Last Modified1 September 2015
Submitternamrata
DownloadsMolfile
FormulaC11H22O2
Net Charge0
Average Mass186.295
Monoisotopic Mass186.16198
SMILESCCCCCCCC(=O)OCCC
InChIInChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3
InChIKeyIDHBLVYDNJDWNO-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 octanoate (CHEBI:87374) has role metabolite (CHEBI:25212)
propyl octanoate (CHEBI:87374) is a octanoate ester (CHEBI:87657)
IUPAC Name 
propyl octanoate
Synonyms  Source
octanoic acid propyl esterChEBI
propyl caprylateChEBI
Registry NumbersSources
Reaxys:1759126Reaxys
CAS:624-13-5ChemIDplus
CAS:624-13-5NIST Chemistry WebBook