CHEBI:87421 - isobutyl hexanoate

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ChEBI Name isobutyl hexanoate
ChEBI ID CHEBI:87421
Definition A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C10H20O2
Net Charge 0
Average Mass 172.26460
Monoisotopic Mass 172.14633
InChI InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKey UXUPPWPIGVTVQI-UHFFFAOYSA-N
SMILES CCCCCC(=O)OCC(C)C
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.
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ChEBI Ontology
Outgoing isobutyl hexanoate (CHEBI:87421) has functional parent isobutanol (CHEBI:46645)
isobutyl hexanoate (CHEBI:87421) has role metabolite (CHEBI:25212)
isobutyl hexanoate (CHEBI:87421) is a hexanoate ester (CHEBI:87656)
IUPAC Name
2-methylpropyl hexanoate
Synonyms Sources
hexanoic acid 2-methylpropyl ester ChEBI
isobutyl caproate ChemIDplus
Manual Xref Database
HMDB0036228 HMDB
View more database links
Registry Numbers Types Sources
105-79-3 CAS Registry Number NIST Chemistry WebBook
105-79-3 CAS Registry Number ChemIDplus
6917444 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
25043208 PubMed citation Europe PMC
Last Modified
04 September 2015