Summary

IMPPAT Phytochemical identifier: IMPHY003340

Phytochemical name: Acetoin

Synonymous chemical names:
3-h ydrox ybutan-2-one, 3-hy drox ybutan-2-one, 3-hydroxy-2-butanone, 3-hydroxy-2-butanone b, 3-hydroxybutan-2-one, acetoin, acetoin*

External chemical identifiers:
CID:179, ChEMBL:CHEMBL3561873, ChEBI:15688, FDASRS:BG4D34CO2H, SureChEMBL:SCHEMBL42054, MolPort-001-785-644

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Chemical structure information

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

InChI:
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChIKey:
ROWKJAVDOGWPAT-UHFFFAOYSA-N

DeepSMILES:
CC=O)CO)C

Functional groups:
CC(C)=O, CO

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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: 0.497

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Chemical structure download