a-Cyclocitral
  -molcms-07062600452D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.5000    0.8660    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
   -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
   -1.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7321    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
    0.9397    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.9848    0.0000 C   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
  4  6  2  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  3  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <ProductName>
a-Cyclocitral

>  <CASNumber>
432-24-6

>  <MolecularFormula>
C10H16O

>  <MDLNo>


>  <MolWt>
152.23

>  <BoilingPoint>
78-810C/5.4Torr

>  <MeltingPoint>


>  <MolFile>


>  <Smiles>
O=CC1C(C)=CCCC1(C)C

$$$$