1,1,3-Trimethylcyclohexane

Base Information

• Chemical Name: 1,1,3-Trimethylcyclohexane
• CAS No.: 3073-66-3
• Molecular Formula: C₉H₁₈
• Molecular Weight: 126.242
• European Community (EC) Number: 221-347-6
• NSC Number: 73965
• UNII: L13QEP2K04
• DSSTox Substance ID: DTXSID60858746
• Nikkaji Number: J13.001J
• Wikidata: Q81986169
• Metabolomics Workbench ID: 5328
• Mol file: 3073-66-3.mol

Synonyms:1,1,3-TRIMETHYLCYCLOHEXANE;3073-66-3;Cyclogeraniolane;Cyclohexane, 1,1,3-trimethyl-;EINECS 221-347-6;NSC 73965;3,3,5-trimethylcyclohexane;BRN 1900451;1,1,3-trimethyl-cyclohexane;AI3-28795;L13QEP2K04;NSC-73965;4-05-00-00137 (Beilstein Handbook Reference);NSC73965;1,3-Trimethylcyclohexane;Cyclohexane,1,3-trimethyl-;UNII-L13QEP2K04;DTXSID60858746;WLN: L6TJ A1 A1 C1;LMFA11000633;MFCD00039462;AKOS015906312;BS-22280;LS-57016;CS-0450794;FT-0634638;T0827;T72270

Chemical Property of 1,1,3-Trimethylcyclohexane

Chemical Property:

• Vapor Pressure: 8.33mmHg at 25°C
• Melting Point: -65.75°C
• Refractive Index: n20/D 1.429
• Boiling Point: 138.5°Cat760mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 25.2°C
• PSA: 0.00000
• Density: 0.765g/cm³
• LogP: 3.22270
• Solubility.: Miscible with cyclopentane, cyclohexane, methylcyclohexane, dimethylcyclohexane, and trimethylcyclohexane isomers.
• Water Solubility.: 1.77 mg/kg at 25 °C (shake flask-GLC, Price, 1976)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 126.140850574
• Heavy Atom Count: 9
• Complexity: 92.2

Purity/Quality:

99% ^*data from raw suppliers

1,1,3-Trimethylcyclohexane >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xn
• Statements: 11-65
• Safety Statements: 9-16-29-33-62

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CC1CCCC(C1)(C)C

Technology Process of 1,1,3-Trimethylcyclohexane

There total 35 articles about 1,1,3-Trimethylcyclohexane 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: 47.0%

7-iodo-2,6-dimethyl-2-heptene (93101-94-1) → 1-methyl-3-(1-methylethyl)cyclopentane (53771-88-3) + 1,1,3-trimethylcyclohexane (3073-66-3,150927-19-8,150927-30-3) + 1-isopropenyl-3-methylcyclopentane

Guidance literature:

With lanthanum; In tetrahydrofuran; at 67 ℃; for 2h;

DOI:10.1021/jo016205n

Reference yield:

1-methyl-1-propyl-cyclopentane (16631-63-3) → 2-Ethyltoluene (611-14-3) + phenylpropane (103-65-1) + 1,1,3-trimethylcyclohexane (3073-66-3,150927-19-8,150927-30-3)

Guidance literature:

at 320 ℃;

Reference yield:

aluminium trichloride (7446-70-0) + propylcyclohexane (1678-92-8) → 1,1,4-trimethylcyclohexane (7094-27-1) + 1,2,4-trimethylcyclohexane (2234-75-5) + 1-cis-3-cis-5-Trimethylcyclohexan (1795-27-3) + 1,1,3-trimethylcyclohexane (3073-66-3,150927-19-8,150927-30-3)

Guidance literature:

at 100 ℃; Gleichgewichtsgemisch;

upstream raw materials:

1,1,3-trimethylcyclohexane

3,5,5-Trimethylcyclohex-2-en-1-one

1,3,3-trimethyl-1-cyclohexene

1,3,3-trimethyl-cyclohexan-1-ol

Downstream raw materials:

1,1,3e-Trimethylcyclohexan

(R)-1,1,3-Trimethyl-cyclohexane

m-xylene

toluene

Refernces

• 1、 -. "METHOD FOR THE PRODUCTION OF NON-AROMATIC HYDROCARBONS". Page 8. . Retrieved 2008/06/13.
• 2、 Hitzler, Martin G.. "Selective catalytic hydrogenation of organic compounds in supercritical fluids as a continuous process". . p. 137 - 146. Retrieved 2013/09/08.