95572
  CDK     0910211425

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.1020   -0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:179753

> <NAME>
Nonanal propyleneglycol acetal

> <STAR>
2

> <IUPAC_NAME>
4-methyl-2-octyl-1,3-dioxolane

> <FORMULA>
C12H24O2

> <MASS>
200.322

> <MONOISOTOPIC_MASS>
200.17763

> <CHARGE>
0

> <SMILES>
O1C(OCC1C)CCCCCCCC

> <INCHI>
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3

> <INCHIKEY>
AGNUIQKIUPCFET-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
68391-39-9

> <CHEMIDPLUS>
68391-39-9

$$$$