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CHEBI:87684 - pentyl butyrate

Default Structure
ChEBI IDCHEBI:87684
ChEBI Namepentyl butyrate
Stars
DefinitionThe butyrate ester of pentan-1-ol.
Last Modified27 August 2015
Submitternamrata
DownloadsMolfile
FormulaC9H18O2
Net Charge0
Average Mass158.241
Monoisotopic Mass158.13068
SMILESCCCCCOC(=O)CCC
InChIInChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
InChIKeyCFNJLPHOBMVMNS-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)
pentyl butyrate (CHEBI:87684) has functional parent pentan-1-ol (CHEBI:44884)
pentyl butyrate (CHEBI:87684) has role metabolite (CHEBI:25212)
pentyl butyrate (CHEBI:87684) is a butyrate ester (CHEBI:50477)
IUPAC Name 
pentyl butanoate
Synonyms  Source
Amyl butanoateChemIDplus
Amyl butyrateChemIDplus
n-Amyl butyrateChemIDplus
Manual XrefsDatabases
HMDB0034162HMDB
Registry NumbersSources
Reaxys:1752307Reaxys
CAS:540-18-1ChemIDplus
CAS:540-18-1NIST Chemistry WebBook
Citations