Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000444

Phytochemical name: 2-Nonanone

Synonymous chemical names:
Nonan-2-one, nonanone, nonan-2-one, 2 nonanone, 2-nonanone*, 2-Nonanone, 2-nonanone c, 2-nonanone, methyl heptyl ketone

External chemical identifiers:
CID:CID_13187, ChEMBL:CHEMBL2228473, ChEBI:CHEBI:77927, ZINC:ZINC000001653216, FDASRS:ZE5K73YN2Z, SureChEMBL:SCHEMBL103970, MolPort-001-787-669

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Chemical structure information

SMILES:
CCCCCCCC(=O)C

InChI:
InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3

InChIKey:
VKCYHJWLYTUGCC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)C

Functional groups:
CC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP009759

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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: 0.723

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Chemical structure download