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CHEBI:87421 - isobutyl hexanoate

ChEBI IDCHEBI:87421
ChEBI Nameisobutyl hexanoate
Stars
DefinitionA hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
Last Modified4 September 2015
Submitternamrata
DownloadsMolfile
FormulaC10H20O2
Net Charge0
Average Mass172.268
Monoisotopic Mass172.14633
SMILESCCCCCC(=O)OCC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyUXUPPWPIGVTVQI-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)
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  Source
hexanoic acid 2-methylpropyl esterChEBI
isobutyl caproateChemIDplus
Manual XrefsDatabases
HMDB0036228HMDB
Registry NumbersSources
Reaxys:6917444Reaxys
CAS:105-79-3ChemIDplus
CAS:105-79-3NIST Chemistry WebBook
Citations