Marvin  01280811392D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <ID>
CHEBI:28398

> <NAME>
butan-2-one

> <DEFINITION>
A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6858; CHEBI:25249

> <SYNONYM>
oxobutane; Methylethylketon; methylethyl ketone; methylacetone; methyl(ethyl) ketone; Methyl ethyl ketone; methyl ethyl cetone; methyl acetone; MEK; meetco; Ethylmethylketon; ethylmethyl ketone; ethyl(methyl) ketone; Ethyl methyl ketone; ethyl methyl cetone; C2H5COCH3; butanone 2; butanone; butan-2-one; Aethylmethylketon; 3-butanone; 2-Butanone; 2-Butanon

> <IUPAC_NAME>
butan-2-one

> <FORMULA>
C4H8O

> <MASS>
72.10572

> <MONOISOTOPIC_MASS>
72.05751

> <CHARGE>
0

> <SMILES>
CCC(C)=O

> <INCHI>
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

> <INCHIKEY>
ZWEHNKRNPOVVGH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
78-93-3

> <GMELIN_REGISTRY_NUMBER>
25656

> <REAXYS_REGISTRY_NUMBER>
741880

> <CHEMIDPLUS>
78-93-3

> <KEGG_COMPOUND_ACCESSION>
C02845

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA12000043

> <METACYC_ACCESSION>
MEK

> <NIST_CHEMISTRY_WEBBOOK>
78-93-3

> <WIKIPEDIA_ACCESSION>
Butanone

> <PUBMED_CITATION>
20403429; 23050457

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