5352557
  CDK     0910211425

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    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
    5.2224   -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
    5.9370    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
    2.3645   -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  4  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:180297

> <NAME>
3E-Hexenyl acetate

> <STAR>
2

> <IUPAC_NAME>
[(E)-hex-3-enyl] acetate

> <FORMULA>
C8H14O2

> <MASS>
142.198

> <MONOISOTOPIC_MASS>
142.09938

> <CHARGE>
0

> <SMILES>
O(CC/C=C/CC)C(=O)C

> <INCHI>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+

> <INCHIKEY>
NPFVOOAXDOBMCE-SNAWJCMRSA-N

> <CAS_REGISTRY_NUMBER>
1708-82-3

> <CHEMIDPLUS>
1708-82-3

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010179

$$$$