Summary

IMPPAT Phytochemical identifier: IMPHY004121

Phytochemical name: 2-Heptanone

Synonymous chemical names:
2-heptanal, 2-heptanone, heptan-2-one, methyl amyl ketone, methyl-n-amyl ketone, methyl-n-amylketone

External chemical identifiers:
CID:8051, ChEMBL:CHEMBL18893, ChEBI:5672, ZINC:ZINC000001531087, FDASRS:89VVP1B008, SureChEMBL:SCHEMBL29364, MolPort-001-759-309

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Chemical structure information

SMILES:
CCCCCC(=O)C

InChI:
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

InChIKey:
CATSNJVOTSVZJV-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=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: 0.771

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Chemical structure download