Summary

IMPPAT Phytochemical identifier: IMPHY015867

Phytochemical name: Propyl acetate

Synonymous chemical names:
n-propyl acetate, propyl acetate

External chemical identifiers:
CID:7997, ChEMBL:CHEMBL44857, ChEBI:40116, ZINC:ZINC000001697403, FDASRS:4AWM8C91G6, SureChEMBL:SCHEMBL14991, MolPort-001-768-946

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Chemical structure information

SMILES:
CCCOC(=O)C

InChI:
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

InChIKey:
YKYONYBAUNKHLG-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.472

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Covalent inhibitor information

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Chemical structure download