5362591
  CDK     0910211424

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.5080    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
  2 13  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:179191

> <NAME>
(E)-2-Octenyl butyrate

> <STAR>
2

> <IUPAC_NAME>
[(E)-oct-2-enyl] butanoate

> <FORMULA>
C12H22O2

> <MASS>
198.306

> <MONOISOTOPIC_MASS>
198.16198

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+

> <INCHIKEY>
GPINUUWEKPNDBB-CMDGGOBGSA-N

> <CAS_REGISTRY_NUMBER>
84642-60-4

> <CHEMIDPLUS>
84642-60-4

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010603

$$$$