6532
  CDK     0429211257

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.9370    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  9  1  0  0  0  0 
  7 14  2  0  0  0  0 
  8 10  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 11  2  0  0  0  0 
 11 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:171776

> <NAME>
Linalyl isobutyrate

> <STAR>
2

> <IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

> <FORMULA>
C14H24O2

> <MASS>
224.344

> <MONOISOTOPIC_MASS>
224.17763

> <CHARGE>
0

> <SMILES>
O(C(CCC=C(C)C)(C)C=C)C(=O)C(C)C

> <INCHI>
InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3

> <INCHIKEY>
JZIARAQCPRDGAC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
78-35-3

> <CHEMIDPLUS>
78-35-3

$$$$