CAS 113777-31-4

1-Cyclohexylcyclohexane-1-carbonitrile

CAS: 113777-31-4

1-Cyclohexylcyclohexane-1-carbonitrile is a mesomorphic organic liquid at room temperature and pressure, but becomes a crystalline solid at low temperature. It is soluble in many solvents, including water and alcohols. The crystal phase has been found to be monoclinic and the dipole moment of the molecules is zero. 1-Cyclohexylcyclohexane-1-carbonitrile has been used in simulations to study the structures of DNA molecules. The molecule was found to have an interaction energy with the base pairs of -10.5 kcal/mol and an interaction energy with the bases of -2 kcal/mol. The structural analysis of this molecule revealed that it has two hydrogen bonds with pyrimidine bases and one hydrogen bond with purine bases. The parameters for this molecule are:

Formel: C₁₃H₂₁N

Reinheit: Min. 95%

Molekulargewicht: 191.31 g/mol

Ref: 3D-NEA77731