CHEBI:16472 - pentan-2-one

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ChEBI Name pentan-2-one
ChEBI ID CHEBI:16472
Definition A pentanone carrying an oxo substituent at position 2.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:7978, CHEBI:14748, CHEBI:25886
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Formula C5H10O
Net Charge 0
Average Mass 86.13230
Monoisotopic Mass 86.073
InChI InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKey XNLICIUVMPYHGG-UHFFFAOYSA-N
SMILES CCCC(C)=O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing pentan-2-one (CHEBI:16472) has role plant metabolite (CHEBI:76924)
pentan-2-one (CHEBI:16472) is a methyl ketone (CHEBI:51867)
pentan-2-one (CHEBI:16472) is a pentanone (CHEBI:25892)
IUPAC Name
pentan-2-one
Synonyms Sources
2-pentanone ChEBI
2-Pentanone KEGG COMPOUND
Methyl propyl ketone KEGG COMPOUND
Pentan-2-one KEGG COMPOUND
pentan-2-one UniProt
Database Links Databases
C01949 KEGG COMPOUND
HMDB0034235 HMDB
LMFA12000003 LIPID MAPS
Pentan-2-one Wikipedia
PENTAN-2-ONE MetaCyc
PNH PDBeChem
View more database links
Registry Numbers Types Sources
107-87-9 CAS Registry Number KEGG COMPOUND
107-87-9 CAS Registry Number ChemIDplus
107-87-9 CAS Registry Number NIST Chemistry WebBook
506058 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
22364569 PubMed citation Europe PMC
IND500714276 Agricola citation Europe PMC
Last Modified
23 October 2015