Mrv0541 05071412172D          

 14 13  0  0  0  0            999 V2000
    7.6274   -7.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418   -6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985   -7.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -7.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -7.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -6.9868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5005   -6.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255   -6.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -5.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -4.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -5.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <ID>
CHEBI:78335

> <NAME>
(S)-linalyl acetate

> <DEFINITION>
The (S)-enantiomer of linalyl acetate.

> <STAR>
3

> <SYNONYM>
(3S)-3,7-dimethylocta-1,6-dien-3-yl acetate; (+)-linalyl acetate

> <FORMULA>
C12H20O2

> <MASS>
196.28600

> <MONOISOTOPIC_MASS>
196.14633

> <CHARGE>
0

> <SMILES>
CC(C)=CCC[C@](C)(OC(C)=O)C=C

> <INCHI>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1

> <INCHIKEY>
UWKAYLJWKGQEPM-GFCCVEGCSA-N

> <CAS_REGISTRY_NUMBER>
51685-40-6

> <REAXYS_REGISTRY_NUMBER>
1724498

> <CHEMIDPLUS>
51685-40-6

$$$$