31353
  CDK     0510212310

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0789   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    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
    2.2539    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5062    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  8  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:172501

> <NAME>
Linalyl benzoate

> <STAR>
2

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

> <FORMULA>
C17H22O2

> <MASS>
258.361

> <MONOISOTOPIC_MASS>
258.16198

> <CHARGE>
0

> <SMILES>
O(C(CCC=C(C)C)(C)C=C)C(=O)C1=CC=CC=C1

> <INCHI>
InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3

> <INCHIKEY>
BTJXBZZBBNNTOV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
126-64-7

> <CHEMIDPLUS>
126-64-7

$$$$