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CHEBI:87380 - butyl octanoate

ChEBI IDCHEBI:87380
ChEBI Namebutyl octanoate
Stars
DefinitionAn octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol.
Last Modified1 September 2015
Submitternamrata
DownloadsMolfile
FormulaC12H24O2
Net Charge0
Average Mass200.322
Monoisotopic Mass200.17763
SMILESCCCCCCCC(=O)OCCCC
InChIInChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
InChIKeyPSXNDMJWRZYVTM-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)
butyl octanoate (CHEBI:87380) has functional parent butan-1-ol (CHEBI:28885)
butyl octanoate (CHEBI:87380) has role metabolite (CHEBI:25212)
butyl octanoate (CHEBI:87380) is a octanoate ester (CHEBI:87657)
IUPAC Name 
butyl octanoate
Synonyms  Source
n-ButylcaprylateChemIDplus
n-Butyl octanoateChemIDplus
Butyl caprylateChemIDplus
Registry NumbersSources
Reaxys:1762103Reaxys
CAS:589-75-3ChemIDplus
CAS:589-75-3NIST Chemistry WebBook
Citations