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CHEBI:87559 - hexyl butyrate

Default Structure
ChEBI IDCHEBI:87559
ChEBI Namehexyl butyrate
Stars
DefinitionA fatty acid ester obtained by the formal condensation of hexanol with butyric acid.
Last Modified10 September 2020
Submitternamrata
DownloadsMolfile
FormulaC10H20O2
Net Charge0
Average Mass172.268
Monoisotopic Mass172.14633
SMILESCCCCCCOC(=O)CCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
InChIKeyXAPCMTMQBXLDBB-UHFFFAOYSA-N
Roles Classification
Biological Role:
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
ChEBI Ontology
Outgoing Relation(s)
hexyl butyrate (CHEBI:87559) has functional parent butyric acid (CHEBI:30772)
hexyl butyrate (CHEBI:87559) has functional parent hexan-1-ol (CHEBI:87393)
hexyl butyrate (CHEBI:87559) has role animal metabolite (CHEBI:75767)
hexyl butyrate (CHEBI:87559) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
hexyl butanoate
UniProt Name  Source
hexyl butanoateUniProt
Manual XrefsDatabases
HMDB0033620HMDB
LMFA07010419LIPID MAPS
Registry NumbersSources
Reaxys:1754469Reaxys
CAS:2639-63-6NIST Chemistry WebBook
CAS:2639-63-6ChemIDplus
Citations