EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:31328 - butyl acetate

ChEBI IDCHEBI:31328
ChEBI Namebutyl acetate
Stars
DefinitionThe acetate ester of butanol.
Last Modified7 July 2020
DownloadsMolfile
FormulaC6H12O2
Net Charge0
Average Mass116.160
Monoisotopic Mass116.08373
SMILESCCCCOC(C)=O
InChIInChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKeyDKPFZGUDAPQIHT-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)
butyl acetate (CHEBI:31328) has functional parent butan-1-ol (CHEBI:28885)
butyl acetate (CHEBI:31328) has role metabolite (CHEBI:25212)
butyl acetate (CHEBI:31328) is a acetate ester (CHEBI:47622)
Incoming Relation(s)
3-oxobutyl acetate (CHEBI:87390) has functional parent butyl acetate (CHEBI:31328)
IUPAC Name 
butyl acetate
Synonyms  Source
Butyl acetateKEGG COMPOUND
n-butyl acetateChemIDplus
CH3COO(CH2)3CH3NIST Chemistry WebBook
1-butyl acetateNIST Chemistry WebBook
Essigsäure-n-butylesterChEBI
ButylacetatChemIDplus
UniProt Name  Source
butyl acetateUniProt
Manual XrefsDatabases
C12304KEGG COMPOUND
8JZPDBeChem
Registry NumbersSources
Gmelin:240398Gmelin
Beilstein:1741921Beilstein
CAS:123-86-4KEGG COMPOUND
CAS:123-86-4NIST Chemistry WebBook
CAS:123-86-4ChemIDplus