Ketcher 08041514392D 1   1.00000     0.00000     0

 13 12  0     0  0            999 V2000
   11.2948   -9.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -7.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4911   -9.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6251   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3571   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -9.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2231   -9.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8929   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0269   -9.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628   -9.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0269  -10.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0     0  0
  2 10  2  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  1 11  1  0     0  0
 11 12  1  0     0  0
  9 13  1  4     0  0
M  END
> <ID>
CHEBI:87325

> <NAME>
ethyl 2-octenoate

> <DEFINITION>
The fatty acid ethyl ester of 2-octenoic acid.

> <STAR>
3

> <IUPAC_NAME>
ethyl oct-2-enoate

> <FORMULA>
C10H18O2

> <MASS>
170.24870

> <MONOISOTOPIC_MASS>
170.13068

> <CHARGE>
0

> <SMILES>
CCCCCC=CC(=O)OCC

> <INCHI>
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3

> <INCHIKEY>
AISZSTYLOVXFII-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2351-90-8

> <REAXYS_REGISTRY_NUMBER>
1754134

> <CHEMIDPLUS>
2351-90-8

$$$$