1-Methylcyclohexanecarboxylic acid

Base Information

• Chemical Name: 1-Methylcyclohexanecarboxylic acid
• CAS No.: 1123-25-7
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 29162000
• European Community (EC) Number: 214-371-3
• DSSTox Substance ID: DTXSID10149979
• Nikkaji Number: J135.794H
• Wikidata: Q83015860
• Mol file: 1123-25-7.mol

Synonyms:1-methylcyclohexanecarboxylic acid;1-methylcyclohexanecarboxylic acid, sodium salt;methyl-CCA

Chemical Property of 1-Methylcyclohexanecarboxylic acid

Chemical Property:

• Appearance/Colour: WHITE TO YELLOW CRYSTALS OR CRYSTALLINE POWDER
• Vapor Pressure: 0.0188mmHg at 25°C
• Melting Point: 36-39 °C(lit.)
• Refractive Index: 1.4600 (estimate)
• Boiling Point: 234 °C at 760 mmHg
• PKA: pK1:5.13 (25°C)
• Flash Point: 114 °C
• PSA: 37.30000
• Density: 1.037 g/cm³
• LogP: 2.04140
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Soluble in chloroform and methanol.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 134

Purity/Quality:

99.9% ^*data from raw suppliers

1-MethylcyclohexanecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1(CCCCC1)C(=O)O
• Uses: 1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites. Also been used as an anticonvulsant drug and causes maturation of murine neuroblastoma cells in vitro. Used in the synthesis of p38 map kinase. 1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites.

Technology Process of 1-Methylcyclohexanecarboxylic acid

There total 63 articles about 1-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: 95.3%

formic acid (64-18-6) + 1-chloro-1-methylcyclohexane (931-78-2) → 1-methyl-1-cyclohexanecarboxylic acid (1123-25-7)

Guidance literature:

at 10 - 40 ℃; for 2h;

Reference yield: 70.0%

formic acid (64-18-6) + 2-Methylcyclohexanol (583-59-5) → 1-methyl-1-cyclohexanecarboxylic acid (1123-25-7)

Guidance literature:

With sulfuric acid; at 20 ℃; Inert atmosphere;

DOI:10.1246/cl.2012.780

Reference yield:

1-methylcyclohex-1-ene (591-49-1) + carbon monoxide (201230-82-2) → 1-methyl-1-cyclohexanecarboxylic acid (1123-25-7) + 3-methylcyclohexanecarboxylic acid (13293-59-9) + 4-methylcyclohexanecarboxylic acid (4331-54-8) + 2-methyl-1-cyclohexanecarboxylic acid (7077-04-5,10479-51-3,56586-13-1) + Cyclohexylacetic acid (5292-21-7)

Guidance literature:

With pyridine; cobalt carbonyls; water; In acetone; at 170 ℃; for 6h; under 190000 Torr; Product distribution; Mechanism; variations of time, temperature, pressure, and cobalt/pyridine ratio;

upstream raw materials:

4-(1-methylcyclohexyl)phenol

1-methylcyclohexanecarbonitrile

cycloheptanol

trans-4-methylcyclohexan-1-ol

Downstream raw materials:

1-methyl-cyclohexanecarboxylic acid ethyl ester

methyl 1-methylcyclohexyl ketone

1-Methylcyclohexanol

methyl cyclohexane

Refernces

• 1、 Wagner,Moore. "-". . p. 2884,2886. Retrieved 1950.
• 2、 Puzitskii,K.V. et al.. "-". . . Retrieved 1977.
• 3、 -. "CATALYTIC CARBOXYLATION OF ACTIVATED ALKANES AND/OR OLEFINS". Page/Page column 57; 62; 63; 65; 66. . Retrieved 2018/02/28.
• 4、 -. "Synthesizing method of pesticide intermediate 1-methylcyclohexanecarboxylic acid". Paragraph 0019; 0020. . Retrieved 2017/06/02.