CHEBI:87549 - hexyl propanoate

ChEBI IDCHEBI:87549
ChEBI Namehexyl propanoate
Stars
DefinitionA propanoate ester of hexan-1-ol.
Last Modified23 October 2015
Submitternamrata
DownloadsMolfile
FormulaC9H18O2
Net Charge0
Average Mass158.241
Monoisotopic Mass158.13068
SMILESCCCCCCOC(=O)CC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
InChIKeyGOKKOFHHJFGZHW-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)
hexyl propanoate (CHEBI:87549) has functional parent hexan-1-ol (CHEBI:87393)
hexyl propanoate (CHEBI:87549) has role metabolite (CHEBI:25212)
hexyl propanoate (CHEBI:87549) is a fatty acid ester (CHEBI:35748)
hexyl propanoate (CHEBI:87549) is a propanoate ester (CHEBI:36243)
IUPAC Name 
hexyl propanoate
Synonym  Source
hexyl propionateChEBI
Manual XrefsDatabases
HMDB0034606HMDB
Registry NumbersSources
Reaxys:1752269Reaxys
CAS:2445-76-3ChemIDplus
CAS:2445-76-3NIST Chemistry WebBook
Citations