Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002218

Phytochemical name: Methyl isobutyl ketone

Synonymous chemical names:
4-methyl-2-pentanone, methyl isobutyl ketone, methyl isobutylketone, methylisobutyl ketone, 4-methylpentan-2-one, Methyl isobutyl ketone

External chemical identifiers:
CID:CID_7909, ChEMBL:CHEMBL285323, ChEBI:CHEBI:82344, ZINC:ZINC000001482107, FDASRS:U5T7B88CNP, SureChEMBL:SCHEMBL15458, MolPort-001-789-273

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Chemical structure information

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

InChI:
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

InChIKey:
NTIZESTWPVYFNL-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C)))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: 0.769

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Chemical structure download