62240
  CDK     0429211258

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.0789   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  4 12  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:171794

> <NAME>
Coniferan

> <STAR>
2

> <IUPAC_NAME>
[2-(2-methylbutan-2-yl)cyclohexyl] acetate

> <FORMULA>
C13H24O2

> <MASS>
212.333

> <MONOISOTOPIC_MASS>
212.17763

> <CHARGE>
0

> <SMILES>
O(C1C(C(CC)(C)C)CCCC1)C(=O)C

> <INCHI>
InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3

> <INCHIKEY>
YEVACTAGDANHRH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
67874-72-0

> <CHEMIDPLUS>
67874-72-0

$$$$