3-Isocyanato-1,1,5-trimethylcyclohexane

Base Information

• Chemical Name: 3-Isocyanato-1,1,5-trimethylcyclohexane
• CAS No.: 79129-95-6
• Molecular Formula: C₁₀H₁₇NO
• Molecular Weight: 167.251
• DSSTox Substance ID: DTXSID50509371

Synonyms:3-Isocyanato-1,1,5-trimethylcyclohexane;79129-95-6;SCHEMBL676571;DTXSID50509371;3,5,5-trimethylcyclohexyl isocyanate

Chemical Property of 3-Isocyanato-1,1,5-trimethylcyclohexane

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.131014166
• Heavy Atom Count: 12
• Complexity: 204

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(CC(C1)(C)C)N=C=O

Technology Process of 3-Isocyanato-1,1,5-trimethylcyclohexane

There total 1 articles about 3-Isocyanato-1,1,5-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: 56.0%

→ 3,3,5-trimethylcyclohexyl isocyanate (79129-95-6)

Guidance literature:

Reference yield:

3,5-dimethylpiperazine (108-49-6) + 3,3,5-trimethylcyclohexyl isocyanate (79129-95-6) → (4-{[(1Z)-2-aza-1-(cis-3,5-dimethylpiperazinyl)-2-(3,3,5-trimethylcyclohexyl)vinyl]-amino}phenyl)-N-[2-(2,4-dichlorophenyl)ethyl]carboxamide

Guidance literature:

In tetrahydrofuran;

Reference yield:

(3-Hydroxy-phenyl)-thiocarbamic acid S-methyl ester (19962-05-1) + 3,3,5-trimethylcyclohexyl isocyanate (79129-95-6) → (3,3,5-Trimethyl-cyclohexyl)-carbamic acid 3-methylsulfanylcarbonylamino-phenyl ester (38008-56-9)

Guidance literature:

With triethylamine; In tetrahydrofuran;

Downstream raw materials:

(3,3,5-Trimethyl-cyclohexyl)-carbamic acid 3-methylsulfanylcarbonylamino-phenyl ester

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