20357
  CDK     0910211425

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.1020   -0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:179550

> <NAME>
Heptanal propyleneglycol acetal

> <STAR>
2

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

> <FORMULA>
C10H20O2

> <MASS>
172.268

> <MONOISOTOPIC_MASS>
172.14633

> <CHARGE>
0

> <SMILES>
O1C(OCC1C)CCCCCC

> <INCHI>
InChI=1S/C10H20O2/c1-3-4-5-6-7-10-11-8-9(2)12-10/h9-10H,3-8H2,1-2H3

> <INCHIKEY>
GFNFPBSXMBRHRU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4351-10-4

> <CHEMIDPLUS>
4351-10-4

$$$$