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CHEBI:40116 - propyl acetate

ChEBI IDCHEBI:40116
ChEBI Namepropyl acetate
Stars
DefinitionAn acetate ester obtained by the formal condensation of acetic acid with propanol.
Last Modified7 July 2020
DownloadsMolfile
FormulaC5H10O2
Net Charge0
Average Mass102.133
Monoisotopic Mass102.06808
SMILESCCCOC(C)=O
InChIInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKeyYKYONYBAUNKHLG-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
fragrance  A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
ChEBI Ontology
Outgoing Relation(s)
propyl acetate (CHEBI:40116) has functional parent propan-1-ol (CHEBI:28831)
propyl acetate (CHEBI:40116) has role fragrance (CHEBI:48318)
propyl acetate (CHEBI:40116) has role plant metabolite (CHEBI:76924)
propyl acetate (CHEBI:40116) is a acetate ester (CHEBI:47622)
IUPAC Name 
propyl acetate
Synonyms  Source
n-Propyl acetateNIST Chemistry WebBook
propyl ethanoateChEBI
1-acetoxypropaneChEBI
UniProt Name  Source
propyl acetateUniProt
Manual XrefsDatabases
4PAPDBeChem
DB01670DrugBank
HMDB0034237HMDB
Propyl_acetateWikipedia
WO2011071131Patent
Registry NumbersSources
CAS:109-60-4NIST Chemistry WebBook
Citations