Marvin  09170714442D          

  7  6  0  0  0  0            999 V2000
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <ID>
CHEBI:14750

> <NAME>
acetylacetone

> <DEFINITION>
A ?-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups.

> <STAR>
3

> <SYNONYM>
pentan-2,4-dione; Hacac; CH3-CO-CH2-CO-CH3; Acetylacetone; acetylacetone; acetylacetone; acetyl 2-propanone; acetoacetone; ACAC; 2,4-pentanedione; 2,4-pentadione; 2,4-Dioxopentane; 2,4-dioxopentane

> <IUPAC_NAME>
pentane-2,4-dione

> <FORMULA>
C5H8O2

> <MASS>
100.11582

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

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

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

> <INCHIKEY>
YRKCREAYFQTBPV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
741937

> <CAS_REGISTRY_NUMBER>
123-54-6

> <GMELIN_REGISTRY_NUMBER>
2537

> <REAXYS_REGISTRY_NUMBER>
741937

> <CHEMIDPLUS>
123-54-6

> <KEGG_COMPOUND_ACCESSION>
C15499

> <METACYC_ACCESSION>
CPD-8879

> <NIST_CHEMISTRY_WEBBOOK>
123-54-6

> <WIKIPEDIA_ACCESSION>
Acetylacetone

> <PUBMED_CITATION>
24445259

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