Summary

IMPPAT Phytochemical identifier: IMPHY012125

Phytochemical name: Allyl acetate

Synonymous chemical names:
allyl acetate

External chemical identifiers:
CID:11584, ChEMBL:CHEMBL1890774, ZINC:ZINC000001683665, FDASRS:E4U5E5990I, SureChEMBL:SCHEMBL64376, MolPort-001-792-151

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Chemical structure information

SMILES:
CC(=O)OCC=C

InChI:
InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

InChIKey:
FWZUNOYOVVKUNF-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC=C

Functional groups:
C=CC, 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: 0.917

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Chemical structure download