Marvin  09300515052D          

  8  7  0  0  0  0            999 V2000
    0.6296   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:5672

> <NAME>
heptan-2-one

> <DEFINITION>
A dialkyl ketone with methyl and pentyl as the alkyl groups.

> <STAR>
3

> <SYNONYM>
n-pentyl methyl ketone; n-amyl methyl ketone; methyl pentyl ketone; Methyl n-amyl ketone; Heptan-2-one; heptan-2-one; Heptan-2-one; butylacetone; 2-Heptanone

> <IUPAC_NAME>
heptan-2-one

> <FORMULA>
C7H14O

> <MASS>
114.18546

> <MONOISOTOPIC_MASS>
114.10447

> <CHARGE>
0

> <SMILES>
CCCCCC(C)=O

> <INCHI>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

> <INCHIKEY>
CATSNJVOTSVZJV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1699063

> <CAS_REGISTRY_NUMBER>
110-43-0

> <GMELIN_REGISTRY_NUMBER>
305860

> <REAXYS_REGISTRY_NUMBER>
1699063

> <CHEMIDPLUS>
110-43-0

> <KEGG_COMPOUND_ACCESSION>
C08380

> <KNAPSACK_ACCESSION>
C00001254

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA12000004

> <NIST_CHEMISTRY_WEBBOOK>
110-43-0

> <WIKIPEDIA_ACCESSION>
2-Heptanone

> <PUBMED_CITATION>
12769891; 14759148; 16025460; 20416794; 2270874

$$$$