Tert-butyl 4-oxocyclohexanecarboxylate

Base Information

• Chemical Name: Tert-butyl 4-oxocyclohexanecarboxylate
• CAS No.: 38446-95-6
• Molecular Formula: C11H18O3
• Molecular Weight: 198.262
• Hs Code.: 2918300090
• European Community (EC) Number: 879-392-8
• DSSTox Substance ID: DTXSID20565782
• Wikidata: Q82451048
• Mol file: 38446-95-6.mol

Synonyms:38446-95-6;TERT-BUTYL 4-OXOCYCLOHEXANECARBOXYLATE;tert-butyl 4-oxocyclohexane-1-carboxylate;Cyclohexanecarboxylic acid, 4-oxo-, 1,1-dimethylethyl ester;4-Oxo-cyclohexanecarboxylic acid tert-butyl ester;Cyclohexanecarboxylicacid, 4-oxo-, 1,1-dimethylethyl ester;MFCD08061192;4-Oxocyclohexanecarboxylic acid tert-butyl ester;4-Boc-cyclohexanone;tert-butyl-4-oxocyclohexanecarboxylate;SCHEMBL1700349;DTXSID20565782;HYNBSBAWGATECV-UHFFFAOYSA-N;AKOS006284964;MB05179;DS-13231;SY041954;A6514;CS-0043135;2-Methyl-2-propanyl 4-oxocyclohexanecarboxylate;EN300-124137;J-524720

Chemical Property of Tert-butyl 4-oxocyclohexanecarboxylate

Chemical Property:

• Vapor Pressure: 0.00641mmHg at 25°C
• Refractive Index: 1.465
• Boiling Point: 271.5 °C at 760 mmHg
• Flash Point: 113.8 °C
• PSA: 43.37000
• Density: 1.042 g/cm³
• LogP: 2.08740
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.125594432
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

99%, ^*data from raw suppliers

tert-Butyl4-oxocyclohexanecarboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C1CCC(=O)CC1

Technology Process of Tert-butyl 4-oxocyclohexanecarboxylate

There total 5 articles about Tert-butyl 4-oxocyclohexanecarboxylate 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: 99.0%

4-oxocyclohexanecarboxylic acid (874-61-3) + di-tert-butyl dicarbonate (24424-99-5) → 4-oxocyclohexanecarboxylic acid tert-butyl ester (38446-95-6)

Guidance literature:

With dmap; In tert-butyl alcohol; at 20 ℃;

Reference yield: 80.0%

4-oxocyclohexanecarboxylic acid (874-61-3) + tert-butyl alcohol (75-65-0) → 4-oxocyclohexanecarboxylic acid tert-butyl ester (38446-95-6)

Guidance literature:

With trichlorophosphate; In pyridine; at 20 ℃; for 4h;

DOI:10.1248/bpb.18.407

Reference yield:

ethyl 4-oxocyclohexane-1-carboxylate (17159-79-4) → 4-oxocyclohexanecarboxylic acid tert-butyl ester (38446-95-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 80 percent / NaOH / ethanol / 5 h / 20 °C

2: 80 percent / POCl₃ / pyridine / 4 h / 20 °C

With sodium hydroxide; trichlorophosphate; In pyridine; ethanol; 1: Hydrolysis / 2: Esterification;

DOI:10.1248/bpb.18.407

upstream raw materials:

4-oxocyclohexanecarboxylic acid

tert-butyl alcohol

Ethyl 4-hydroxybenzoate

4-hydroxycyclohexyl carboxylic acid ethyl ester

Downstream raw materials:

4-Hydroxy-4-[(S)-((2S,6S)-3-isopropyl-6-methyl-2-oxo-2λ⁵-[1,3,2]oxazaphosphinan-2-yl)-phenyl-methyl]-cyclohexanecarboxylic acid tert-butyl ester

tert-butyl 4-methylidenecyclohexanecarboxylate

tert-butyl 1-methyl-4-oxocyclohexane-1-carboxylate

trans-4-(tert-butoxycarbonylamino)cyclohexanoic acid

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