Summary

IMPPAT Phytochemical identifier: IMPHY017341

Phytochemical name: Methyl butanoate, 3-acetoxy

Synonymous chemical names:
methyl 3-acetoxybutyrate

External chemical identifiers:
CID:529302, SureChEMBL:SCHEMBL7691229

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Chemical structure information

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

InChI:
InChI=1S/C7H12O4/c1-5(11-6(2)8)4-7(9)10-3/h5H,4H2,1-3H3

InChIKey:
GSQSJDKJUCRGGT-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCOC=O)C)))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.121

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Chemical structure download