CHEBI:40116 - propyl acetate

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ChEBI Name propyl acetate
ChEBI ID CHEBI:40116
Definition An acetate ester obtained by the formal condensation of acetic acid with propanol.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C5H10O2
Net Charge 0
Average Mass 102.13170
Monoisotopic Mass 102.068
InChI InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKey YKYONYBAUNKHLG-UHFFFAOYSA-N
SMILES CCCOC(C)=O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application(s): fragrance
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
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ChEBI Ontology
Outgoing 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 Sources
1-acetoxypropane ChEBI
n-Propyl acetate NIST Chemistry WebBook
propyl ethanoate ChEBI
Manual Xrefs Databases
4PA PDBeChem
DB01670 DrugBank
HMDB0034237 HMDB
Propyl_acetate Wikipedia
WO2011071131 Patent
View more database links
Registry Number Type Source
109-60-4 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
21535646 PubMed citation Europe PMC
22821412 PubMed citation Europe PMC
Last Modified
23 October 2015