4-(4-Methylcyclohexyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(4-Methylcyclohexyl)-4-oxobutanoic acid
• CAS No.: 195137-72-5
• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.262
• UNII: U419K07BFP
• Nikkaji Number: J1.087.450E,J1.062.514I
• Wikidata: Q27290657
• ChEMBL ID: CHEMBL150963,CHEMBL149959

Synonyms:4-(4-methylcyclohexyl)-4-oxobutyric acid;4-(trans-4-methylcyclohexyl)-4-oxobutanoic acid;JTT 608;JTT-608

Chemical Property of 4-(4-Methylcyclohexyl)-4-oxobutanoic acid

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 198.125594432
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(4-Methylcyclohexyl)-4-oxobutanoic acid

There total 2 articles about 4-(4-Methylcyclohexyl)-4-oxobutanoic 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: 48.0%

ethyl 4-(4-methylcyclohexyl)-4-oxobutyrate (195138-41-1) → JTT-608 (195137-72-5)

Guidance literature:

With sodium hydroxide; for 12h; Ambient temperature;

DOI:10.1021/jm9804228

Reference yield:

trans-4-methylcyclohexanecarbonyl chloride (55930-23-9) → JTT-608 (195137-72-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH, 2.) p-TsOH*H₂O / 1.) THF, RT, 2 h, 2.) toluene, reflux, 2 h

2: 48 percent / aq. NaOH / 12 h / Ambient temperature

With sodium hydroxide; sodium hydride; toluene-4-sulfonic acid;

DOI:10.1021/jm9804228

Reference yield: 32.0%

JTT-608 (195137-72-5) → 4-(4-methyl-cyclohexyl)-butyric acid

Guidance literature:

With potassium hydroxide; ethylene glycol; hydrazine; for 4h; Heating;

DOI:10.1021/jm9804228

upstream raw materials:

ethyl 4-(4-methylcyclohexyl)-4-oxobutyrate

trans-4-methylcyclohexanecarbonyl chloride

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