Marvin  11300616542D          

 10 10  0  0  0  0            999 V2000
   -2.1563    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.6625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7273    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:37277

> <NAME>
cyclohexylacetic acid

> <DEFINITION>
A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent.

> <STAR>
3

> <SYNONYM>
Cyclohexylethanoic acid; Cyclohexaneacetic acid

> <IUPAC_NAME>
cyclohexylacetic acid

> <FORMULA>
C8H14O2

> <MASS>
142.19556

> <MONOISOTOPIC_MASS>
142.09938

> <CHARGE>
0

> <SMILES>
OC(=O)CC1CCCCC1

> <INCHI>
InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)

> <INCHIKEY>
LJOODBDWMQKMFB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
5292-21-7

> <REAXYS_REGISTRY_NUMBER>
2041326

> <CHEMIDPLUS>
5292-21-7

> <NIST_CHEMISTRY_WEBBOOK>
5292-21-7

$$$$