Summary

IMPPAT Phytochemical identifier: IMPHY001861

Phytochemical name: 2-Hexanone

Synonymous chemical names:
2-hexanone, hexan-2-one

External chemical identifiers:
CID:11583, ChEMBL:CHEMBL195861, ChEBI:89206, ZINC:ZINC000002034597, FDASRS:6QDY60NH6N, SureChEMBL:SCHEMBL43282, MolPort-001-759-240

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Chemical structure information

SMILES:
CCCCC(=O)C

InChI:
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

InChIKey:
QQZOPKMRPOGIEB-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)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: 0.606

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Chemical structure download