2-Methylcyclohexanecarboxylic acid

Base Information

• Chemical Name: 2-Methylcyclohexanecarboxylic acid
• CAS No.: 56586-13-1
• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.198
• Hs Code.: 2916200090
• European Community (EC) Number: 239-227-7,260-272-3
• DSSTox Substance ID: DTXSID10901211
• Nikkaji Number: J267.054B
• Mol file: 56586-13-1.mol

Synonyms:56586-13-1;2-Methyl-1-cyclohexanecarboxylic acid;2-Methylcyclohexanecarboxylic acid;2-methylcyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 2-methyl-;2-Methyl-2-cyclohexanoic acid;EINECS 239-227-7;EINECS 260-272-3;trans-2-Methylcyclohexanecarboxylic acid;AI3-21681;AI3-33905;Cyclohexanecarboxylic acid, 2-methyl-, trans-;NoName_295;2-METHYL-1-CYCLOHEXANECARBOXYLICACID;SCHEMBL301766;2-Methylcyclohexanecarboxylicacid;DTXSID10901211;2-methyl-cyclohexanecarboxylic acid;MFCD00074907;STK281789;AKOS005426720;CS-W018286;AS-39427;(+/-)-2-methyl-1-cyclohexane-carboxylic acid;EN300-243387

Chemical Property of 2-Methylcyclohexanecarboxylic acid

Chemical Property:

• Melting Point: 79-80 °C
• Refractive Index: n20/D 1.4633(lit.)
• Boiling Point: 242.2°Cat760mmHg
• PKA: 5.43±0.28(Predicted)
• Flash Point: 110.7°C
• PSA: 37.30000
• Density: 1.025g/cm³
• LogP: 1.89730
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Methyl-1-cyclohexanecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1CCCCC1C(=O)O
• Uses: 2-Methyl-1-cyclohexanecarboxylic acid was used in the synthesis of substituted cyclohexyl carbonyl chlorides.

Technology Process of 2-Methylcyclohexanecarboxylic acid

There total 12 articles about 2-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: 81.5%

ortho-methylbenzoic acid (118-90-1) → 2-methyl-1-cyclohexanecarboxylic acid (7077-04-5,10479-51-3,56586-13-1)

Guidance literature:

With hydrogen; Rh/Al₂O₃; In ethanol;

DOI:10.1021/jo01309a007

Reference yield: 77.7%

→ trans-2-methyl-cyclohexanecarboxylic acid (7076-91-7,7077-04-5,10479-51-3,15177-62-5,20993-76-4,20993-77-5,56586-13-1,77983-73-4,121651-45-4)

Guidance literature:

Reference yield: 42.0%

1-(dibromomethylene)-2-methylcyclohexane (64285-83-2) → 2-methyl-1-cyclohexanecarboxylic acid (7077-04-5,10479-51-3,56586-13-1)

Guidance literature:

With PEG-400; sodium hydroxide; bis[1,2-bis(diphenylphosphino)ethane]palladium⁽⁰⁾; In dichloromethane; at 60 - 65 ℃; for 17h;

DOI:10.1021/jo00373a005

upstream raw materials:

ortho-methylbenzoic acid

1-methylcyclohex-1-ene

carbon monoxide

2-methylcyclohexa-2,5-diene-1-carboxylic acid

Downstream raw materials:

Methyl 2-methylcyclohexanecarboxylate

1-methyl-cis-2-methylcyclohexanecarboxylic acid

1-methyl-trans-2-methylcyclohexanecarboxylic acid

ortho-methylbenzoic acid

Refernces

• 1、 -. "Epimerization of 2- or 4- substituted cyclohexanecarboxylic acids". . . Retrieved 2008/06/13.
• 2、 Tour, James M.,Pendalwar, Shekhar L.. "Selective heterogeneous palladium-catalyzed hydrogenations of watersoluble alkenes and alkynes". . p. 4719 - 4722. Retrieved 2007/10/02.