Ketcher 03032110582D 1   1.00000     0.00000     0

  7  7  0     0  0            999 V2000
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    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
  1  7  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  1  0     0  0
M  END
> <ID>
CHEBI:165745

> <NAME>
methylcyclohexane

> <DEFINITION>
A cycloalkane that is cyclohexane substituted by a single methyl group.

> <STAR>
3

> <SYNONYM>
toluene hexahydride; sextone B; methyl-cyclohexane; methyl cyclohexane; hexahydrotoluene; cyclohexylmethane

> <IUPAC_NAME>
methylcyclohexane

> <FORMULA>
C7H14

> <MASS>
98.189

> <MONOISOTOPIC_MASS>
98.10955

> <CHARGE>
0

> <SMILES>
CC1CCCCC1

> <INCHI>
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3

> <INCHIKEY>
UAEPNZWRGJTJPN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
108-87-2

> <REAXYS_REGISTRY_NUMBER>
505972

> <CHEMIDPLUS>
108-87-2

> <KNAPSACK_ACCESSION>
C00035853

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA11000660

> <NIST_CHEMISTRY_WEBBOOK>
108-87-2

> <PDBECHEM_ACCESSION>
QTE

> <WIKIPEDIA_ACCESSION>
Methylcyclohexane

> <PUBMED_CITATION>
16392847; 22097862; 27228731; 27976520; 29873476; 30489070; 31196293; 31365258; 31893214; 31984280; 32195573; 33092386; 33260965; 33284739; 33296761; 33634302

$$$$