5-[4-(Methoxyphenyl)]-1,3-cyclohexanedione
  -molcms-05162605092D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.8660    0.0000 C   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
   -1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  6 15  1  0  0  0  0
 15  2  1  0  0  0  0
  4 16  2  0  0  0  0
M  END
>  <ProductName>
5-[4-(Methoxyphenyl)]-1,3-cyclohexanedione

>  <CASNumber>
1774-12-5

>  <MolecularFormula>
C13H14O3

>  <MDLNo>
MFCD00104791

>  <MolWt>
218.25

>  <BoilingPoint>
394.4��42.0��C at 760 mmHg

>  <MeltingPoint>
179.5-183.5?��C (lit.)

>  <MolFile>


>  <Smiles>
O=C1CC(CC(C2=CC=C(OC)C=C2)C1)=O

$$$$