EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87542 - 3-methylbutyl hexanoate

ChEBI IDCHEBI:87542
ChEBI Name3-methylbutyl hexanoate
Stars
DefinitionA fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol).
Last Modified4 September 2015
Submitternamrata
DownloadsMolfile
FormulaC11H22O2
Net Charge0
Average Mass186.295
Monoisotopic Mass186.16198
SMILESCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChIKeyXVSZRAWFCDHCBP-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.
Application:
fragrance  A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
ChEBI Ontology
Outgoing Relation(s)
3-methylbutyl hexanoate (CHEBI:87542) has functional parent isoamylol (CHEBI:15837)
3-methylbutyl hexanoate (CHEBI:87542) has role fragrance (CHEBI:48318)
3-methylbutyl hexanoate (CHEBI:87542) has role metabolite (CHEBI:25212)
3-methylbutyl hexanoate (CHEBI:87542) is a hexanoate ester (CHEBI:87656)
IUPAC Name 
3-methylbutyl hexanoate
Synonyms  Source
isopentyl caproateChemIDplus
isoamyl caproateChemIDplus
isopentyl hexanoateChemIDplus
isoamyl hexanoateChemIDplus
3-methylbutyl caproateChEBI
Manual XrefsDatabases
HMDB0033618HMDB
CN101513250Patent
Registry NumbersSources
Reaxys:1760611Reaxys
CAS:2198-61-0ChemIDplus
CAS:2198-61-0NIST Chemistry WebBook
Citations