Mrv0541 03311414532D          

 11 10  0  0  0  0            999 V2000
   -4.8027    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    1.1384    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <ID>
CHEBI:77929

> <NAME>
decan-2-one

> <DEFINITION>
A methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group.

> <STAR>
3

> <SYNONYM>
Octyl methyl ketone; n-C8H17COCH3; Methyl octyl ketone; Methyl n-octyl ketone; 2-Decanone

> <IUPAC_NAME>
decan-2-one

> <FORMULA>
C10H20O

> <MASS>
156.26520

> <MONOISOTOPIC_MASS>
156.15142

> <CHARGE>
0

> <SMILES>
CCCCCCCCC(C)=O

> <INCHI>
InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3

> <INCHIKEY>
ZAJNGDIORYACQU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
693-54-9

> <REAXYS_REGISTRY_NUMBER>
1747463

> <CHEMIDPLUS>
693-54-9

> <NIST_CHEMISTRY_WEBBOOK>
693-54-9

> <PUBMED_CITATION>
23543864; 9378091

$$$$