1,3-Dimethylcyclohexane

Base Information

• Chemical Name: 1,3-Dimethylcyclohexane
• CAS No.: 591-21-9
• Molecular Formula: C₈H₁₆
• Molecular Weight: 112.215
• European Community (EC) Number: 209-707-0
• DSSTox Substance ID: DTXSID10858731
• Nikkaji Number: J135.638K
• ChEMBL ID: CHEMBL1952259
• Mol file: 591-21-9.mol

Synonyms:1,3-DIMETHYLCYCLOHEXANE;591-21-9;Cyclohexane, 1,3-dimethyl-;1,3-Dimethylcyclohexane,c&t;Hexahydro-m-xylene;EINECS 209-707-0;m-Dimethylcyclohexane;MFCD00064173;1,3-Dimethylcyclohexane, cis + trans;UNII-GXC28JSY8G;1,3-dimethyl-cyclohexane;1,3-Dimethyl cyclohexane;GXC28JSY8G;Ciclohexano, 1,3-dimetil-;CHEMBL1952259;DTXSID10858731;1,3-Dimethylcyclohexane cis-trans;cis,trans-1,3-Dimethylcyclohexane;cis-/trans-1,3-Dimethylcyclohexane;AKOS015913315;BS-22669;D0699;FT-0606696;FT-0606697;1,3-Dimethylcyclohexane, mixture of cis and trans

Chemical Property of 1,3-Dimethylcyclohexane

Chemical Property:

• Vapor Pressure: 14.5mmHg at 25°C
• Melting Point: -71.62°C (estimate)
• Refractive Index: n20/D 1.426(lit.)
• Boiling Point: 121-124 °C(lit.)
• Flash Point: 9.4 °C
• PSA: 0.00000
• Density: 0.767 g/mL at 25 °C(lit.)
• LogP: 2.83260
• Storage Temp.: Flammables area
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 112.125200510
• Heavy Atom Count: 8
• Complexity: 58.4

Purity/Quality:

98% ^*data from raw suppliers

1,3-Dimethylcyclohexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CC1CCCC(C1)C
• Uses: 1,3-Dimethylcyclohexane was used to study ring opening reaction of 1,3-dimethylcyclohexane over Iridium catalysts modified by the addition of K and Ni.

Technology Process of 1,3-Dimethylcyclohexane

There total 68 articles about 1,3-Dimethylcyclohexane 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: 100.0%

m-xylene (108-38-3,104809-90-7) → 1,3-dimethylcyclohexane (638-04-0,2207-03-6,69685-67-2,69685-68-3,129939-72-6,129939-73-7,591-21-9)

Guidance literature:

With hydrogen; [(norbornadiene)rhodium(I)chloride]2; phosphinated polydiacetylene; In n-heptane; at 30 ℃; for 1.5h; under 60800 Torr;

DOI:10.1246/cl.1982.603

Reference yield: 80.0%

1,3-dimethylcyclohexene (2808-76-6) → 1,3-dimethylcyclohexane (638-04-0,2207-03-6,69685-67-2,69685-68-3,129939-72-6,129939-73-7,591-21-9)

Guidance literature:

With hydrogen; 1,5-hexadienerhodium(I)-chloride dimer; In various solvent(s); for 8h; Ambient temperature; pH=7.6;

Reference yield:

toluene (108-88-3,15644-74-3,16713-13-6) → biphenyl (92-52-4,1594-86-1) + methyl-cyclopentane (96-37-7) + cyclohexane (110-82-7,25012-93-5) + ethyl-cyclohexane (1678-91-7) + 1,3-dimethylcyclohexane (638-04-0,2207-03-6,69685-67-2,69685-68-3,129939-72-6,129939-73-7,591-21-9) + 1,3,5-trimethylcyclohexane (1839-63-0) + para-xylene (106-42-3) + ethylbenzene (100-41-4,27536-89-6) + methyl cyclohexane (82166-21-0) + m-xylene (108-38-3,104809-90-7) + 1,3,5-trimethyl-benzene (108-67-8) + isoprene (78-79-5,9003-31-0) + 1,4 dimethylcyclohexane (589-90-2) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With Ni-doped silica; water; hydrogen; at 119.84 ℃; Reagent/catalyst; Catalytic behavior;

DOI:10.1016/j.apcata.2019.117374

upstream raw materials:

3,5-dimethyl-2-cyclohexen-1-one

ethene

cyclohexane

2-ethyl-1-methylcyclopentane

Downstream raw materials:

1,2-di-m-tolylethane

perfluoro-1,3-dimethylcyclohexane

optically inactive 1.3-dimethyl-cyclohexanediol-(1.3)

1,3-dimethyl-1-nitro-cyclohexane

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