Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002604

Phytochemical name: 3-Hexanone

Synonymous chemical names:
hexan-3-one, 3-hexanone

External chemical identifiers:
CID:CID_11509, ChEMBL:CHEMBL3184187, ChEBI:CHEBI:89891, ZINC:ZINC000002034635, FDASRS:P601A79G79, SureChEMBL:SCHEMBL107318, MolPort-001-783-787

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Chemical structure information

SMILES:
CCCC(=O)CC

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

InChIKey:
PFCHFHIRKBAQGU-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CC

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: 0.954

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Chemical structure download