Summary

IMPPAT Phytochemical identifier: IMPHY007146

Phytochemical name: Methyl acetate

Synonymous chemical names:
methyl acetate, methylacetate

External chemical identifiers:
CID:6584, ChEMBL:CHEMBL14079, ChEBI:77700, ZINC:ZINC000001597766, FDASRS:W684QT396F, SureChEMBL:SCHEMBL3650, MolPort-001-783-796

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Chemical structure information

SMILES:
COC(=O)C

InChI:
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

InChIKey:
KXKVLQRXCPHEJC-UHFFFAOYSA-N

DeepSMILES:
COC=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: 0.536

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Chemical structure download