4-Methylcyclohexanecarboxylic acid

Base Information

• Chemical Name: 4-Methylcyclohexanecarboxylic acid
• CAS No.: 4331-54-8
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 29162090
• European Community (EC) Number: 224-369-4,235-959-6,213-289-5
• NSC Number: 124039
• UNII: 70F0I2AMTV,M7DSK28350
• DSSTox Substance ID: DTXSID80195822,DTXSID20274140,DTXSID20274145
• Nikkaji Number: J135.792A,J135.793J,J76.409D
• Wikidata: Q27265855
• Mol file: 4331-54-8.mol

Synonyms:trans-4-Methylcyclohexanecarboxylic acid;13064-83-0;4-METHYLCYCLOHEXANECARBOXYLIC ACID;4331-54-8;cis-4-Methylcyclohexanecarboxylic acid;934-67-8;4-Methyl-1-cyclohexanecarboxylic acid;4-methylcyclohexane-1-carboxylic acid;trans-4-Methyl-1-cyclohexanecarboxylic acid;CYCLOHEXANECARBOXYLIC ACID, 4-METHYL-, TRANS-;cis-4-methylcyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 4-methyl-, cis-;4-Methyl-cyclohexanecarboxylic acid;UNII-PDA15MV7IO;TRANS-4-METHYLCYCLOHEXANE CARBOXYLIC ACID;UNII-70F0I2AMTV;70F0I2AMTV;4-Methylcyclohexanecarboxylic acid, cis-;4-Methylcyclohexanecarboxylic acid, trans-;UNII-M7DSK28350;(1r,4r)-4-methylcyclohexanecarboxylic acid;M7DSK28350;TRANS-4-METHYL CYCLOHEXANE CARBOXYLIC ACID;EINECS 213-289-5;EINECS 224-369-4;EINECS 235-959-6;MFCD00074909;MFCD00074943;NSC-124039;(1r,4r)-4-methylcyclohexane-1-carboxylic acid;4-METHYLCYCLOHEXYLFORMATE;PDA15MV7IO;SAMPL4, O7;SCHEMBL135660;SCHEMBL135662;SCHEMBL265529;SCHEMBL2608631;SCHEMBL12262684;DTXSID20274140;DTXSID20274145;DTXSID80195822;BDBM197306;AMY18328;BCP28155;AM9725;MFCD20617670;NSC124039;STK286091;ZB1708;Cyclohexanecarboxylic acid, 4-methyl-;AKOS003386241;AKOS006376629;AKOS006377006;AB02851;NSC 124039;SB22811;SB66954;s12052;trans-4-methylcyclohexyl carboxylic acid;trans 4-methyl-cyclohexanecarboxylic acid;trans 4-methylcyclohexane carboxylic acid;trans-4-methyl-cyclohexanecarboxylic acid;40392-31-2;AC-18445;AS-10825;AS-79148;Cyclohexanecarboxylic acid,4-methyl-,cis-;SY066773;SY113256;TS-01847;trans-4-methylcyclohexane-1-carboxylic acid;4-Methyl-1-cyclohexanecarboxylic acid, 99%;CS-0035994;CS-0096911;CS-0114192;FT-0600623;FT-0698415;M1621;M1783;trans-4-methyl-1-cyclohexane carboxylic acid;4beta-Methylcyclohexane-1alpha-carboxylic acid;EN300-84995;EN300-92156;C90647;CIS-4-METHYL-CYCLOHEXANECARBOXYLIC ACID;(1alpha,4alpha)-4-Methylcyclohexanecarboxylic acid;A872724;trans-4-Methyl-1-cyclohexanecarboxylic acid, 98%;J-005841;J-525025;W-106236;Q27265855;Q27283584;F0001-0409;Z1205493659;6128-75-2

Chemical Property of 4-Methylcyclohexanecarboxylic acid

Chemical Property:

• Melting Point: 110 °C
• Refractive Index: n20/D 1.4598(lit.)
• Boiling Point: 247.5 °C at 760 mmHg
• PKA: 4.92±0.10(Predicted)
• Flash Point: 110.7 °C
• PSA: 37.30000
• Density: 1.025 g/cm³
• LogP: 1.89730
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, DMSO, Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 123

Purity/Quality:

99.0%Min ^*data from raw suppliers

4-MethylcyclohexanecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1CCC(CC1)C(=O)O
• Uses: 4-Methyl-1-cyclohexanecarboxylic acid was used to investigate the palladium core-porous silica shell-nanoparticles catalyzed hydrogenation of 4-carboxybenzaldehyde (4-CBA) to p-toluic acid. It was also used in the synthesis of substituted cyclohexyl carbonyl chlorides.

Technology Process of 4-Methylcyclohexanecarboxylic acid

There total 46 articles about 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: 94.0%

4-methylcyclohexanecarbaldehyde (33242-79-4) → 4-methylcyclohexanecarboxylic acid (4331-54-8)

Guidance literature:

With dipyridinium dichromate; In N,N-dimethyl-formamide; at 20 ℃; for 14h;

Reference yield: 92.0%

p-Toluic acid (99-94-5) → 4-methylcyclohexanecarboxylic acid (4331-54-8)

Guidance literature:

With hydrogen; platinum(IV) oxide; In diethyl ether; under 2625.21 Torr;

DOI:10.1039/b516641a

Reference yield: 60.0%

hydrogenchloride (7647-01-0,15364-23-5) + 3-[(trans-4-methyl-cyclohexanecarbonyl)-(1-methyl-piperidin-4-yl)-amino]-5-phenyl-thiophene-2-carboxylic acid methyl ester (710951-21-6) → 4-[(2-carboxy-5-phenyl-thiophen-3-yl)-(trans-4-methyl-cyclohexanecarbonyl)-amino]-1-methyl-piperidinium chloride (710951-18-1) + 4-methylcyclohexanecarboxylic acid (4331-54-8)

Guidance literature:

3-[(trans-4-methyl-cyclohexanecarbonyl)-(1-methyl-piperidin-4-yl)-amino]-5-phenyl-thiophene-2-carboxylic acid methyl ester; With lithium hydroxide; In 1,4-dioxane; water; at 50 ℃; for 5h;

hydrogenchloride; In 1,4-dioxane; water; at 20 ℃;

upstream raw materials:

4-acetyl-1-methylcyclohexane

4-methylcyclohexane-1-carbonitrile

4-methylcyclohex-1-ene-1-carboxylic acid

p-Toluic acid

Downstream raw materials:

trans-4-methyl-1-(ethoxycarbonyl)cyclohexane

cis-4-methyl-cyclohexane-carboxylic acid-⁽¹⁾-amide

(trans)-4-methylcyclohexane-1-carboxamide

trans-4-methyl-cyclohexane-carboxylic acid-⁽¹⁾-(4-bromo-phenacyl ester)

Refernces

• 1、 Atobe, Mahito,Fukazawa, Atsushi,Shida, Naoki,Shimizu, Yugo. "Electrocatalytic hydrogenation of benzoic acids in a proton-exchange membrane reactor". supporting information. p. 7363 - 7368. Retrieved 2021/09/08.
• 2、 Lu,Shen,He,Jing,Tao,Hu,Nie,Zhou,Xia. "Selective hydrogenation of benzoic acid to cyclohexane carboxylic acid over microwave-activated Ni/carbon catalysts". . p. 53 - 61. Retrieved 2017/12/06.