CHEBI:87542 - 3-methylbutyl hexanoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-methylbutyl hexanoate
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C11H22O2
Net Charge 0
Average Mass 186.29120
Monoisotopic Mass 186.16198
InChI InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application(s): fragrance
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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)
3-methylbutyl hexanoate
Synonyms Sources
3-methylbutyl caproate ChEBI
isoamyl caproate ChemIDplus
isoamyl hexanoate ChemIDplus
isopentyl caproate ChemIDplus
isopentyl hexanoate ChemIDplus
Manual Xrefs Databases
CN101513250 Patent
HMDB0033618 HMDB
View more database links
Registry Numbers Types Sources
1760611 Reaxys Registry Number Reaxys
2198-61-0 CAS Registry Number NIST Chemistry WebBook
2198-61-0 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
24333641 PubMed citation Europe PMC
Last Modified
04 September 2015