Ketcher 06171514382D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   11.0976   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9619   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6905   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262   -3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593   -4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236   -4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  4  7  2  0     0  0
  5  8  1  0     0  0
  6  9  1  0     0  0
  9 10  1  0     0  0
M  END
> <ID>
CHEBI:86055

> <NAME>
ethyl hexanoate

> <DEFINITION>
A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.

> <STAR>
3

> <SYNONYM>
n-Caproic acid ethyl ester; hexanoic acid ethyl ester; Ethyl n-hexanoat; Ethyl hexoate; ethyl hexanoate; Ethyl ester of hexanoic acid; ethyl caproate; Caproic acid ethyl ester

> <IUPAC_NAME>
ethyl hexanoate

> <FORMULA>
C8H16O2

> <MASS>
144.21140

> <MONOISOTOPIC_MASS>
144.11503

> <CHARGE>
0

> <SMILES>
CCCCCC(=O)OCC

> <INCHI>
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

> <INCHIKEY>
SHZIWNPUGXLXDT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123-66-0

> <REAXYS_REGISTRY_NUMBER>
1701293

> <CHEMIDPLUS>
123-66-0

> <NIST_CHEMISTRY_WEBBOOK>
123-66-0

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