3,3,5-Trimethylcyclohexyl 2-aminobenzoate

Base Information

• Chemical Name: 3,3,5-Trimethylcyclohexyl 2-aminobenzoate
• CAS No.: 84434-70-8
• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.364
• European Community (EC) Number: 282-871-9
• DSSTox Substance ID: DTXSID801004708
• Nikkaji Number: J297.706K
• Mol file: 84434-70-8.mol

Synonyms:84434-70-8;3,3,5-Trimethylcyclohexyl 2-aminobenzoate;EINECS 282-871-9;DTXSID801004708;AKOS012754836;3,3,5-Trimethylcyclohexanol 2-aminobenzoate

Chemical Property of 3,3,5-Trimethylcyclohexyl 2-aminobenzoate

Chemical Property:

• Vapor Pressure: 1.82E-05mmHg at 25°C
• Boiling Point: 363.3°C at 760 mmHg
• Flash Point: 205.5°C
• PSA: 52.32000
• Density: 1.07g/cm³
• LogP: 4.22160
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 261.172878976
• Heavy Atom Count: 19
• Complexity: 327

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2N

Technology Process of 3,3,5-Trimethylcyclohexyl 2-aminobenzoate

There total 4 articles about 3,3,5-Trimethylcyclohexyl 2-aminobenzoate 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:

trans-3,3,5-trimethylcyclohexanol (767-54-4) + 2-carbomethoxyaniline (134-20-3) → cis-3,3,5-trimethylcyclohexyl 2-aminobenzoate (84434-70-8) + trans-3,3,5-trimethylcyclohexyl 2-aminobenzoate (84434-70-8)

Guidance literature:

With calcium oxide; at 190 ℃; for 2h; Overall yield = 63.5 %; Dean-Stark; Green chemistry;

DOI:10.1007/s11696-016-0061-z

Reference yield:

trans-3,3,5-trimethylcyclohexanol (767-54-4) + 2-carbomethoxyaniline (134-20-3) → cis-3,3,5-trimethylcyclohexyl 2-aminobenzoate (84434-70-8) + trans-3,3,5-trimethylcyclohexyl 2-aminobenzoate (84434-70-8)

Guidance literature:

With calcium oxide; at 190 ℃; for 2h; Overall yield = 63.5 %; Dean-Stark; Green chemistry;

DOI:10.1007/s11696-016-0061-z

Reference yield:

3,3,5-trimethylcyclohexanol (116-02-9) + 2-carbomethoxyaniline (134-20-3) → cis-3,3,5-trimethylcyclohexyl 2-aminobenzoate (84434-70-8) + trans-3,3,5-trimethylcyclohexyl 2-aminobenzoate (84434-70-8)

Guidance literature:

With sodium hydroxide; at 190 ℃; for 0.333333h; Reagent/catalyst; Overall yield = 74.2 %; Dean-Stark; Green chemistry;

DOI:10.1007/s11696-016-0061-z

upstream raw materials:

trans-3,3,5-trimethylcyclohexanol

2-carbomethoxyaniline

3,3,5-trimethylcyclohexanol