Methylcyclohexane

Base Information

• Chemical Name: Methylcyclohexane
• CAS No.: 108-87-2
• Molecular Formula: C7H14
• Molecular Weight: 98.1882
• Hs Code.: 2910200000
• European Community (EC) Number: 203-624-3
• ICSC Number: 0923
• NSC Number: 9391
• UN Number: 2296
• UNII: H5WXT3SV31
• DSSTox Substance ID: DTXSID0047749
• Nikkaji Number: J5.083K
• Wikipedia: Methylcyclohexane
• Wikidata: Q419330
• Metabolomics Workbench ID: 5355
• Mol file: 108-87-2.mol

Synonyms:methylcyclohexane

Chemical Property of Methylcyclohexane

Chemical Property:

• Appearance/Colour: colourless liquid
• Melting Point: -126.3 °C
• Refractive Index: n20/D 1.422(lit.)
• Boiling Point: 101.135 °C at 760 mmHg
• Flash Point: -3oC
• PSA: 0.00000
• Density: 0.777 g/cm³
• LogP: 2.58660
• Water Solubility.: 0.1 g/L (20℃)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 98.109550447
• Heavy Atom Count: 7
• Complexity: 42
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F:Flammable;;
• Statements: R11:; R38:; R51/53:; R65:; R67:
• Safety Statements: S16:; S33:; S61:; S62:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CC1CCCCC1
• Effects of Short Term Exposure: The substance is irritating to the eyes and skin. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. The substance may cause effects on the central nervous system. Exposure could cause lowering of consciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of Methylcyclohexane

There total 6 articles about Methylcyclohexane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

pentafluorobenzene cation (363-72-4) + methyl cyclohexane (82166-21-0) → Pentafluorobenzene (363-72-4) + methylcyclohexane radical cation (108-87-2)

Guidance literature:

at 61.9 ℃; Rate constant; Equilibrium constant; Thermodynamic data; Irradiation; enthalpy and entropy of ionization;

DOI:10.1021/j100215a030

Reference yield:

methyl cyclohexane (82166-21-0) + 1,4-dimethylcyclohexane cation → methylcyclohexane radical cation (108-87-2) + 1,4 dimethylcyclohexane (589-90-2)

Guidance literature:

at 61.9 ℃; Rate constant; Equilibrium constant; Thermodynamic data; Irradiation; enthalpy and entropy of ionization;

DOI:10.1021/j100215a030

Reference yield:

methyl cyclohexane (82166-21-0) + cyclooctane cation → Cyclooctan (292-64-8) + methylcyclohexane radical cation (108-87-2)

Guidance literature:

Equilibrium constant; Irradiation;

DOI:10.1021/j100215a030

upstream raw materials:

methyl cyclohexane

pentafluorobenzene cation

Downstream raw materials:

methyl cyclohexane

pentafluorobenzene cation

Refernces

TRIMETHYLENEMETHANE; ACTIVATION ENERGY FOR RING-CLOSURE OF THE DIRADICAL

10.1016/0040-4020(82)80160-9

The research focused on determining the activation energy for the ring-closure reaction of ground state triplet trimethylenemethane (I) to methylenecyclopropane. The purpose was to measure this energy by monitoring the rate of disappearance of the electron spin resonance spectrum over a specific temperature range in frozen solid matrices, using 3-methylenecyclobutanone and methylenecyclopropane as precursors to trimethylenemethane. The study concluded that the activation energy for the ring-closure was significantly lower than the theoretical estimates, with a value of 7 kcal/mole, contrasting with the approximate 20 kcal/mole barrier suggested by theoretical models. The chemicals used in the process included 3-methylenecyclobutanone, methylenecyclopropane, isobutylene, and various solvents such as methylcyclohexane, perfluoromethylcyclohexane, decalin, and tetrahydrofuran for the matrix solutions. The research also involved the synthesis and use of fully deuterated methylenecyclopropane-da to investigate the possibility of a tunneling mechanism in the ring-closure reaction.