Summary

IMPPAT Phytochemical identifier: IMPHY016501

Phytochemical name: Methyl acetoacetate

Synonymous chemical names:
acetoacetic acid methyl ester

External chemical identifiers:
CID:7757, ChEMBL:CHEMBL3186053, ChEBI:166454, ZINC:ZINC000005159232, FDASRS:CW4I82QAX1, SureChEMBL:SCHEMBL1162, MolPort-001-789-977

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Chemical structure information

SMILES:
COC(=O)CC(=O)C

InChI:
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

InChIKey:
WRQNANDWMGAFTP-UHFFFAOYSA-N

DeepSMILES:
COC=O)CC=O)C

Functional groups:
CC(C)=O, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Beta-keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Oxo fatty acids

NP-Likeness score: 0.573

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Chemical structure download