Marvin  07160917152D          

  7  6  0  0  0  0            999 V2000
   -3.3884    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <ID>
CHEBI:52774

> <NAME>
pentane-2,3-dione

> <DEFINITION>
An α-diketone that is pentane substituted at the 2- and 3-positions by oxo groups.

> <STAR>
3

> <SYNONYM>
ethyl methyl diketone; Acetylpropionyl; Acetyl propionyl; 2,3-Pentanedione

> <IUPAC_NAME>
pentane-2,3-dione

> <FORMULA>
C5H8O2

> <MASS>
100.11580

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

> <SMILES>
CCC(=O)C(C)=O

> <INCHI>
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3

> <INCHIKEY>
TZMFJUDUGYTVRY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1699638

> <CAS_REGISTRY_NUMBER>
600-14-6

> <REAXYS_REGISTRY_NUMBER>
1699638

> <CHEMIDPLUS>
600-14-6

> <NIST_CHEMISTRY_WEBBOOK>
600-14-6

> <PUBMED_CITATION>
23677441; 24007741; 24635357

$$$$