Tert-butyl cyclohexanecarboxylate

Base Information

• Chemical Name: Tert-butyl cyclohexanecarboxylate
• CAS No.: 16537-05-6
• Molecular Formula: C11H20O2
• Molecular Weight: 184.279
• European Community (EC) Number: 838-541-7
• DSSTox Substance ID: DTXSID30473485
• Nikkaji Number: J479.924K
• Mol file: 16537-05-6.mol

Synonyms:tert-butyl cyclohexanecarboxylate;16537-05-6;Cyclohexanecarboxylic acid, 1,1-dimethylethyl ester;cyclohexanecarboxylic acid tert-butyl ester;SCHEMBL1409272;DTXSID30473485;WFYWVWNFVSGLFT-UHFFFAOYSA-N;tert-Butyl 4-cyclohexanecarboxylate;AKOS013212039;cyclohexanecarboxylic acid t-butyl ester;CS-0259823;EN300-7426843

Chemical Property of Tert-butyl cyclohexanecarboxylate

Chemical Property:

• Boiling Point: 82.5-85.5 °C(Press: 9 Torr)
• PSA: 26.30000
• Density: 0.951±0.06 g/cm3(Predicted)
• LogP: 2.90840
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

TERT-BUTYL CYCLOHEXANECARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C1CCCCC1

Technology Process of Tert-butyl cyclohexanecarboxylate

There total 17 articles about Tert-butyl cyclohexanecarboxylate 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: 100.0%

Cyclohexanecarbothioic acid S-benzothiazol-2-yl ester + tert-butyl alcohol (75-65-0) → tert-butyl cyclohexanecarboxylate (16537-05-6)

Guidance literature:

With silver trifluoroacetate; In benzene; at 25 ℃; for 0.166667h;

DOI:10.15227/orgsyn.061.0048

Reference yield: 95.0%

S-phenyl cyclohexanecarbothioate (58587-03-4) + tert-butyl alcohol (75-65-0) → tert-butyl cyclohexanecarboxylate (16537-05-6)

Guidance literature:

With copper(I) triflate; In tetrahydrofuran; benzene; at 25 ℃; for 0.166667h;

DOI:10.15227/orgsyn.061.0048

Reference yield: 93.0%

2-tert-butoxypyridine (83766-88-5) + Cyclohexanecarboxylic acid (98-89-5) → tert-butyl cyclohexanecarboxylate (16537-05-6)

Guidance literature:

With boron trifluoride diethyl etherate; In toluene; at 20 ℃; for 0.5h;

DOI:10.1016/j.tet.2018.05.050

upstream raw materials:

2-cyclohexyl-2-methoxy-[1,3]dioxolane

S-phenyl cyclohexanecarbothioate

tert-butyl alcohol

isobutene

Downstream raw materials:

tert-butyl cyclohex-1-ene-1-carboxylate

cyclohexyl 4-methoxyphenyl ketone

1-(2-ethyl-butyl)-cyclohexanecarboxylic acid t-butyl ester

(S)-2-(1-(mercaptomethyl)cyclohexane carboxamido)succinic acid

Refernces

• 1、 Li, Yahui,Wang, Changsheng,Zhu, Fengxiang,Wang, Zechao,Dixneuf, Pierre H.,Wu, Xiao-Feng. "Copper-Catalyzed Alkoxycarbonylation of Alkanes with Alcohols". . p. 1341 - 1345. Retrieved 2017/04/14.
• 2、 Poras, Hervé,Bonnard, Elisabeth,Dangé, Emilie,Fournié-Zaluski, Marie-Claude,Roques, Bernard P.. "New orally active dual enkephalinase inhibitors (DENKIs) for central and peripheral pain treatment". supporting information. p. 5748 - 5763. Retrieved 2014/08/05.