cis-2-Methylcyclohexanecarboxylic acid

Base Information

• Chemical Name: cis-2-Methylcyclohexanecarboxylic acid
• CAS No.: 7076-91-7
• Deprecated CAS: 20993-76-4
• Molecular Formula: C8H14 O2
• Molecular Weight: 142.198
• European Community (EC) Number: 230-374-2
• DSSTox Substance ID: DTXSID901246709
• Nikkaji Number: J221.579I
• Mol file: 7076-91-7.mol

Synonyms:cis-2-Methylcyclohexanecarboxylic acid;7076-91-7;(1S,2R)-2-methylcyclohexane-1-carboxylic acid;EINECS 230-374-2;SCHEMBL265657;DTXSID901246709;Cis-2-Methyl-cyclohexane-carboxylic acid;NS00043516;rel-(1R,2S)-2-Methylcyclohexanecarboxylic acid;J-520072

Chemical Property of cis-2-Methylcyclohexanecarboxylic acid

Chemical Property:

• Boiling Point: 122-123 °C(Press: 10 Torr)
• PKA: 5.55±0.44(Predicted)
• PSA: 37.30000
• Density: 1.025±0.06 g/cm3(Predicted)
• 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:

99% ^*data from raw suppliers

2-Methylcyclohexanecarboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCCC1C(=O)O
• Isomeric SMILES: C[C@@H]1CCCC[C@@H]1C(=O)O

Technology Process of cis-2-Methylcyclohexanecarboxylic acid

There total 30 articles about cis-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:

phthalic anhydride (85-44-9) + acetic acid (64-19-7,77671-22-8) → 8-oxabicyclo[4,3,0]nonane-7-one (2611-01-0) + (1R,2S)-cyclohexane-1,2-dicarboxylic acid (610-09-3) + (+-)-cis-2-methyl-cyclohexanecarboxylic acid (7076-91-7)

Guidance literature:

Reference yield:

ortho-methylbenzoic acid (118-90-1) → (+-)-cis-2-methyl-cyclohexanecarboxylic acid (7076-91-7)

Guidance literature:

With Pt/Al₂O₃; colloid; acetic acid; at 70 ℃; under 2280 Torr; Hydrogenation;

Reference yield:

phthalic anhydride (85-44-9) + N,N-dimethyl-cyclohexanamine (98-94-2) → (+-)-cis-2-methyl-cyclohexanecarboxylic acid (7076-91-7)

Guidance literature:

With nickel; at 150 ℃; Hydrogenation;

DOI:10.1021/ja01331a060

upstream raw materials:

ortho-methylbenzoic acid

2-benzofuran-1(3H)-one

phthalic anhydride

N,N-dimethyl-cyclohexanamine

Downstream raw materials:

trans-2-methylcyclohexanecarboxylic acid

(+/-)-trans-2-methyl-cyclohexanecarbonyl bromide

(+/-)-1-bromo-2c-methyl-cyclohexane-r-carboxylic acid

cis-2-methylcyclohexylamine

Refernces

• 1、 Harmon,Meulman,Gupta. "Preparation and anticancer activity of 2-diethylaminoethyl-cis- and -trans-methylcyclohexanecarboxylates.". . p. 871 - 872. Retrieved 2007/10/06.