Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002645

Phytochemical name: 5-Methyl-2-hexanone

Synonymous chemical names:
methylisoamyl ketone, methyl isoamyl ketone, 5-methyl-2-hexanone

External chemical identifiers:
CID:CID_8034, ChEMBL:CHEMBL45354, ChEBI:CHEBI:88432, ZINC:ZINC000002041073, FDASRS:6O4A4A5F28, SureChEMBL:SCHEMBL35996, MolPort-001-759-248

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Chemical structure information

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

InChI:
InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

InChIKey:
FFWSICBKRCICMR-UHFFFAOYSA-N

DeepSMILES:
CCCCC=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: 0.778

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Chemical structure download