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CHEBI:87537 - isoamyl isobutyrate

ChEBI IDCHEBI:87537
ChEBI Nameisoamyl isobutyrate
Stars
DefinitionA fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid.
Last Modified18 August 2015
Submitternamrata
DownloadsMolfile
FormulaC9H18O2
Net Charge0
Average Mass158.241
Monoisotopic Mass158.13068
SMILESCC(C)CCOC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyVFTGLSWXJMRZNB-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)
isoamyl isobutyrate (CHEBI:87537) has functional parent isoamylol (CHEBI:15837)
isoamyl isobutyrate (CHEBI:87537) has functional parent isobutyric acid (CHEBI:16135)
isoamyl isobutyrate (CHEBI:87537) has role metabolite (CHEBI:25212)
isoamyl isobutyrate (CHEBI:87537) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
3-methylbutyl 2-methylpropanoate
Synonyms  Source
isopentyl isobutyrateChemIDplus
isopentyl 2-methylpropanoateChemIDplus
isoamyl 2-methylpropanoateChemIDplus
Manual XrefsDatabases
HMDB0036234HMDB
Registry NumbersSources
Reaxys:1752226Reaxys
CAS:2050-01-3ChemIDplus
CAS:2050-01-3NIST Chemistry WebBook
Citations