trans-1,2-Dimethylcyclohexane

• CAS: 6876-23-9
• Catalog Number: ACM6876239-1
• Category: Other Products; Alkanes
• Molecular Weight: 112.21
• Molecular Formula: C8H16
• Synonyms: (1R,2R)-1,2-dimethylcyclohexane
• Complexity: 56
• Defined Atom Stereocenter Count: 2
• Exact Mass: 112.1252
• Formal Charge: 0
• Hazard Statements: H225-H304
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 0
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 112.1252
• RIDADR: UN 2263 3 / PGII
• Rotatable Bond Count: 0
• Symbol: GHS02
• Topological Polar Surface Area: 0 Ų
• XLogP3-AA: 3.8

Case Study

Complexation and Structural Elucidation of Monoand (±)-trans-1,2-Disubstituted Cyclohexanes Such as trans-1,2-Dimethylcyclohexane

Gropp, Cornelius, et al. Chimia, 2018, 72(4), 245-248.

Researchers characterized the interactions between (±)-trans-1,2-dimethylcyclohexane and (P)4-AAC as well as between methylcyclohexane and (P)4-AAC by measuring their non-covalent interactions. The host interactions with both methylcyclohexane and (±)-trans-1,2-dimethylcyclohexane are mainly dispersive with no significant repulsive or attractive forces present. The absence of substantial interactions between the host and guests suggests that the structural integrity of the encapsulated molecules remains unaffected by the host environment. Quantum chemical optimization enables researchers to investigate and compare guest structures when isolated and when encapsulated.
According to the study the root-mean-square deviations between atomic positions in both states stayed below 0.02 Å which demonstrates that the guest structures trapped by the host closely resemble their isolated counterparts. The variation of dihedral angles θ_a,a between isolated guests and their complexed counterparts remains minimal with an average change of approximately 1°. But a direct comparison of the measured and calculated θ_a,a in the host-guest complexes shows deviations of up to 15° for certain compounds, including (±)-trans-1,2-dimethylcyclohexane and monohalocyclohexanes. The significant discrepancies result mainly from the inherent flexibility within the cyclohexane framework. The complex (P)4-AAC⊃(±)-trans-1,2-dimethylcyclohexane requires under 1 kcal mol^-1 to achieve a 15° reduction in θ_a,a.

Custom Q&A

What is the molecular formula of trans-1,2-Dimethylcyclohexane?

The molecular formula of trans-1,2-Dimethylcyclohexane is C8H16.

What is the molecular weight of trans-1,2-Dimethylcyclohexane?

The molecular weight of trans-1,2-Dimethylcyclohexane is 112.21 g/mol.

What is the IUPAC name of trans-1,2-Dimethylcyclohexane?

The IUPAC name of trans-1,2-Dimethylcyclohexane is (1R,2R)-1,2-dimethylcyclohexane.

What is the InChI of trans-1,2-Dimethylcyclohexane?

The InChI of trans-1,2-Dimethylcyclohexane is InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.

What is the CAS number of trans-1,2-Dimethylcyclohexane?

The CAS number of trans-1,2-Dimethylcyclohexane is 6876-23-9.

What is the XLogP3-AA value of trans-1,2-Dimethylcyclohexane?

The XLogP3-AA value of trans-1,2-Dimethylcyclohexane is 3.8.

How many hydrogen bond donor counts does trans-1,2-Dimethylcyclohexane have?

The trans-1,2-Dimethylcyclohexane has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does trans-1,2-Dimethylcyclohexane have?

The trans-1,2-Dimethylcyclohexane has 0 hydrogen bond acceptor counts.

How many rotatable bond counts does trans-1,2-Dimethylcyclohexane have?

The trans-1,2-Dimethylcyclohexane has 0 rotatable bond counts.

What is the topological polar surface area of trans-1,2-Dimethylcyclohexane?

The topological polar surface area of trans-1,2-Dimethylcyclohexane is 0Ų.