Ketcher 03052114452D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   17.6314  -17.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7585  -17.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4404  -18.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3064  -19.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4333  -17.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723  -18.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993  -17.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723  -17.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0323  -17.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0253  -16.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8926  -17.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11  2  1  0     0  0
 11  9  1  0     0  0
M  END
> <ID>
CHEBI:88965

> <NAME>
ethyl cyclohexanecarboxylate

> <DEFINITION>
An ethyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with ethanol.

> <STAR>
3

> <SYNONYM>
FEMA 3544; ethyl hexahydrobenzoate; ethyl cyclohexylmethanoate; ethyl cyclohexylformate; ethyl cyclohexylcarboxylate; ethyl cyclohexanocarboxylate; ethyl cyclohexanoate; ethoxycarbonylcyclohexane; cyclohexanecarboxylic acid, ethyl ester; cyclohexanecarboxylic acid ethyl ester

> <IUPAC_NAME>
ethyl cyclohexanecarboxylate

> <FORMULA>
C9H16O2

> <MASS>
156.225

> <MONOISOTOPIC_MASS>
156.11503

> <CHARGE>
0

> <SMILES>
CCOC(=O)C1CCCCC1

> <INCHI>
InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3

> <INCHIKEY>
JJOYCHKVKWDMEA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3289-28-9

> <REAXYS_REGISTRY_NUMBER>
2042698

> <CHEMIDPLUS>
3289-28-9

> <NIST_CHEMISTRY_WEBBOOK>
3289-28-9

> <AGRICOLA_CITATION>
IND21965660

> <PUBMED_CITATION>
17069823; 17137585; 18338867; 23454028; 24295708

$$$$