Summary

IMPPAT Phytochemical identifier: IMPHY000042

Phytochemical name: 3-Methyl-2-butanone

Synonymous chemical names:
3-methyl-2-butanone, 3-methylbutan-2-one

External chemical identifiers:
CID:11251, ChEMBL:CHEMBL3183920, ZINC:ZINC000001699949, FDASRS:V8DP6THY5O, SureChEMBL:SCHEMBL24113, MolPort-001-768-912

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Chemical structure information

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

InChI:
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

InChIKey:
SYBYTAAJFKOIEJ-UHFFFAOYSA-N

DeepSMILES:
CC=O)CC)C

Functional groups:
CC(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: 0.252

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Chemical structure download