Ketcher 09031515462D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    9.5773  -14.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088  -14.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146  -15.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405  -13.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520  -15.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782  -14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840  -15.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396  -14.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712  -13.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828  -15.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019  -13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019  -12.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4488  -13.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156  -14.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  7  6  1  0     0  0
  9  8  1  0     0  0
  2  9  1  0     0  0
  3 10  1  0     0  0
  8 11  1  0     0  0
 11 12  2  0     0  0
 11  1  1  0     0  0
  1 13  1  0     0  0
 13 14  1  0     0  0
M  END
> <ID>
CHEBI:87430

> <NAME>
ethyl decanoate

> <DEFINITION>
A fatty acid ethyl ester of   decanoic acid.

> <STAR>
3

> <SYNONYM>
ethyl caprate; decanoic acid ethyl ester; capric acid ethyl ester

> <IUPAC_NAME>
ethyl decanoate

> <FORMULA>
C12H24O2

> <MASS>
200.318

> <MONOISOTOPIC_MASS>
200.17763

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3

> <INCHIKEY>
RGXWDWUGBIJHDO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
110-38-3

> <REAXYS_REGISTRY_NUMBER>
1762128

> <CHEMIDPLUS>
110-38-3

> <NIST_CHEMISTRY_WEBBOOK>
110-38-3

> <PUBMED_CITATION>
26187821

$$$$