57269834
  CDK     0910211425

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 11  2  0  0  0  0 
  3 12  2  0  0  0  0 
  4  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  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:179880

> <NAME>
formyl octanoate

> <STAR>
2

> <IUPAC_NAME>
ormyl octanoate

> <FORMULA>
C9H16O3

> <MASS>
172.224

> <MONOISOTOPIC_MASS>
172.10994

> <CHARGE>
0

> <SMILES>
O(C(=O)CCCCCCC)C=O

> <INCHI>
InChI=1S/C9H16O3/c1-2-3-4-5-6-7-9(11)12-8-10/h8H,2-7H2,1H3

> <INCHIKEY>
SLXGSHUENGHGJZ-UHFFFAOYSA-N

$$$$