Summary

IMPPAT Phytochemical identifier: IMPHY003486

Phytochemical name: Diacetone alcohol

Synonymous chemical names:
2-pentanone 4-hydroxy-4-methyl, 2-pentanone-4-hydroxy-4-methyl, 4-hydroxy-4-methyl--2pentanone, 4-hydroxy-4-methyl-pentan-2-one, 4-hydroxy-4-methylpentan-2-one, 4hydroxy-4-methyl-2-pentanone, diacetone alcohol, pentan-2-one,4-hydroxy-4-methyl

External chemical identifiers:
CID:31256, ChEMBL:CHEMBL3182048, ChEBI:55381, ZINC:ZINC000001648359, FDASRS:Q7WP157PTD, SureChEMBL:SCHEMBL28494, MolPort-001-779-725

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Chemical structure information

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

InChI:
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey:
SWXVUIWOUIDPGS-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCO)C)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: 1.182

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Chemical structure download