560109
  CDK     0910211424

 13 13  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
    5.9517   -0.1610    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
    6.5647    0.3910    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
    7.3493    0.1360    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
    7.9624    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  9  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  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:179386

> <NAME>
Octanal propyleneglycol acetal

> <STAR>
2

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

> <FORMULA>
C11H22O2

> <MASS>
186.295

> <MONOISOTOPIC_MASS>
186.16198

> <CHARGE>
0

> <SMILES>
O1C(OCC1C)CCCCCCC

> <INCHI>
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3

> <INCHIKEY>
PTJICCHLTNPHDB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
74094-61-4

> <CHEMIDPLUS>
74094-61-4

$$$$