Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001304

Phytochemical name: 2-Pentanone

Synonymous chemical names:
2-pentanone, pentan-2-one, diacetyl and/or 2-pentanone

External chemical identifiers:
CID:CID_7895, ChEMBL:CHEMBL45345, ChEBI:CHEBI:16472, ZINC:ZINC000000901192, FDASRS:I97392I10V, SureChEMBL:SCHEMBL10577, MolPort-001-783-786

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Chemical structure information

SMILES:
CCCC(=O)C

InChI:
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

InChIKey:
XNLICIUVMPYHGG-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C

Functional groups:
CC(C)=O

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002123, MSBNK-EPA-ENTACT_AGILENT002124, MSBNK-Fac_Eng_Univ_Tokyo-JP000257

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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: 0.382

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Chemical structure download