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CHEBI:87318 - sec-butyl butyrate

ChEBI IDCHEBI:87318
ChEBI Namesec-butyl butyrate
Stars
ASCII Namesec-butyl butyrate
DefinitionA butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol.
Last Modified2 September 2015
Submitternamrata
DownloadsMolfile
FormulaC8H16O2
Net Charge0
Average Mass144.214
Monoisotopic Mass144.11503
SMILESCCCC(=O)OC(C)CC
InChIInChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyQJHDFBAAFGELLO-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)
sec-butyl butyrate (CHEBI:87318) has functional parent butan-2-ol (CHEBI:35687)
sec-butyl butyrate (CHEBI:87318) has role metabolite (CHEBI:25212)
sec-butyl butyrate (CHEBI:87318) is a butyrate ester (CHEBI:50477)
IUPAC Name 
butan-2-yl butanoate
Registry NumbersSources
Reaxys:1721096Reaxys
CAS:819-97-6ChemIDplus