ISISHOST08060423312D 1   1.00000     0.00000 14759

 14 14  0     0  0            999 V2000
   13.8750  -25.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542  -26.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1495  -26.9915    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8656  -27.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5864  -26.9996    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5911  -26.1707    0.0000 C   0  0  3  0  0  0           0  0  0
   15.3042  -25.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0208  -26.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7333  -25.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4500  -26.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1667  -25.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7292  -24.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8858  -26.1575    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6039  -25.7441    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
  7  8  1  0     0  0
  2  3  1  0     0  0
  8  9  1  0     0  0
  3  4  1  0     0  0
  9 10  1  0     0  0
  4  5  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
M  END
> <ID>
CHEBI:31188

> <NAME>
Allyl cyclohexylpropionate

> <STAR>
2

> <SYNONYM>
Allyl cyclohexylpropionate; 2-Propenyl 3-cyclohexylpropanoate

> <FORMULA>
C12H20O2

> <MASS>
196.286

> <MONOISOTOPIC_MASS>
196.14633

> <CHARGE>
0

> <SMILES>
C=CCOC(=O)CCC1CCCCC1

> <INCHI>
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

> <INCHIKEY>
TWXUTZNBHUWMKJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2705-87-5

> <KEGG_COMPOUND_ACCESSION>
C12306

$$$$