1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid

Base Information

• Chemical Name: 1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid
• CAS No.: 5433-06-7
• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.235
• NSC Number: 29097
• DSSTox Substance ID: DTXSID90283007
• ChEMBL ID: CHEMBL1895622
• Mol file: 5433-06-7.mol

Synonyms:5433-06-7;1-(carboxymethyl)-4-methylcyclohexane-1-carboxylic acid;MLS002639259;54324-42-4;cis-1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid;1-(carboxymethyl)-4-methylcyclohexanecarboxylic acid;NSC29097;CHEMBL1895622;DTXSID90283007;HMS3080E13;NSC-29097;SMR001548705

Chemical Property of 1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid

Chemical Property:

• Vapor Pressure: 4.41E-07mmHg at 25°C
• Boiling Point: 387.5°Cat760mmHg
• Flash Point: 202.3°C
• Density: 1.182g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 200.10485899
• Heavy Atom Count: 14
• Complexity: 239

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CCC(CC1)(CC(=O)O)C(=O)O

Technology Process of 1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid

There total 17 articles about 1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid 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:

cyano-(4-methyl-cyclohexylidene)-acetic acid ethyl ester (57093-77-3) → 1-carboxy-1-(4-methyl-cyclohexane) acetic acid (5433-06-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / H₂O; ethanol / 24 h / Ambient temperature

2: glacial AcOH, concd. HCl / 50 h / Heating

With hydrogenchloride; acetic acid; In ethanol; water;

DOI:10.1021/jo00136a004

Reference yield:

1-methylcyclohexan-4-one (589-92-4) → 1-carboxy-1-(4-methyl-cyclohexane) acetic acid (5433-06-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / ammonium acetate / acetic acid

2: 2.) HCl conc. / 2.) reflux, 16 h

With ammonium acetate; hydrogenchloride; In acetic acid;

DOI:10.1002/jps.2600720222

Reference yield:

ethyl (1-cyano-4-methylcyclohex-1-yl)cyanoacetate (71980-90-0) → 1-carboxy-1-(4-methyl-cyclohexane) acetic acid (5433-06-7)

Guidance literature:

With hydrogenchloride; acetic acid; for 50h; Heating;

DOI:10.1021/jo00136a004

upstream raw materials:

2-oxo-2,2'-(4-methyl-cyclohexylidene)-di-acetic acid

1-methyl-4-nitrosobenzene

(1-carboxy-4-methyl-cyclohexyl)-acetic acid-anhydride

ethyl (1-cyano-4-methylcyclohex-1-yl)cyanoacetate

Downstream raw materials:

1-Methoxycarbonylmethyl-4-methyl-cyclohexanecarboxylic acid methyl ester

1-Methoxycarbonylmethyl-4-methyl-cyclohexanecarboxylic acid methyl ester

C₁₆H₁₈Cl₂N₂O₂

C₁₆H₂₀N₂O₂