Summary

IMPPAT Phytochemical identifier: IMPHY016125

Phytochemical name: 2-Oxobutyl acetate

Synonymous chemical names:
1-acetoxy-2-butanone

External chemical identifiers:
CID:15302, ZINC:ZINC000000393908, FDASRS:9ZR62CUM43, SureChEMBL:SCHEMBL713608, MolPort-001-792-322

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Chemical structure information

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

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

InChIKey:
LHGWJCBYBIICPP-UHFFFAOYSA-N

DeepSMILES:
CCC=O)COC=O)C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.948

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Chemical structure download