Summary

IMPPAT Phytochemical identifier: IMPHY002546

Phytochemical name: 3-Oxobutyl acetate

Synonymous chemical names:
4-acetyloxy-2-butanone

External chemical identifiers:
CID:139100, ChEBI:87390, ZINC:ZINC000001719223, FDASRS:5MV6V71NO6, SureChEMBL:SCHEMBL40578, MolPort-001-793-310

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Chemical structure information

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

InChI:
InChI=1S/C6H10O3/c1-5(7)3-4-9-6(2)8/h3-4H2,1-2H3

InChIKey:
NWCYECXHIYEBJE-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCOC=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: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.709

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Chemical structure download