Ketcher 08191510512D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
   14.9468   -5.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9468   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8128   -7.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0807   -7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2147   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   -7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487   -7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3487   -8.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6789   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5448   -7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0     0  0
  2  1  2  0     0  0
  2  3  1  0     0  0
  4  5  1  0     0  0
  5  8  2  0     0  0
  8  6  1  0     0  0
  6  7  1  0     0  0
  8  9  1  4     0  0
  3 10  1  0     0  0
 10 11  1  0     0  0
M  END
> <ID>
CHEBI:87560

> <NAME>
ethyl 3-hexenoate

> <DEFINITION>
A fatty acid ethyl ester of 3-hexenoic acid.

> <STAR>
3

> <IUPAC_NAME>
ethyl hex-3-enoate

> <FORMULA>
C8H14O2

> <MASS>
142.19560

> <MONOISOTOPIC_MASS>
142.09938

> <CHARGE>
0

> <SMILES>
CCOC(=O)CC=CCC

> <INCHI>
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3

> <INCHIKEY>
VTSFIPHRNAESED-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2396-83-0

> <REAXYS_REGISTRY_NUMBER>
1751577

> <CHEMIDPLUS>
2396-83-0

> <NIST_CHEMISTRY_WEBBOOK>
2396-83-0

> <AGRICOLA_CITATION>
IND22025686

$$$$