trans-2-tert-Butylcyclohexyl acetate

Base Information

• Chemical Name: trans-2-tert-Butylcyclohexyl acetate
• CAS No.: 20298-70-8
• Deprecated CAS: 142798-19-4
• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.305
• European Community (EC) Number: 243-719-7
• UNII: 0PJF54P94Y
• DSSTox Substance ID: DTXSID001014824
• Nikkaji Number: J276.369I
• Wikidata: Q27237067
• Mol file: 20298-70-8.mol

Synonyms:trans-2-tert-Butylcyclohexyl acetate;20298-70-8;[(1R,2S)-2-tert-butylcyclohexyl] acetate;2-tert-Butylcyclohexyl acetate, trans-;UNII-0PJF54P94Y;Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, trans-;0PJF54P94Y;EINECS 243-719-7;(1R,2S)-2-tert-butylcyclohexyl acetate;Cyclohexanol, 2-(1,1-dimethylethyl)-, acetate, (1R,2S)-rel-;Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate, (1R,2S)-rel-;SCHEMBL1551168;DTXSID001014824;AM84698;(1R,2S)-2-(tert-butyl)cyclohexyl acetate;O-T-BUTYLCYCLOHEXYL ACETATE (TRANS);2alpha-tert-Butylcyclohexan-1beta-ol acetate;2-TERT-BUTYLCYCLOHEXANOL ACETATE, TRANS-;CYCLOHEXANOL, 2-TERT-BUTYL-, ACETATE, TRANS-;Q27237067

Chemical Property of trans-2-tert-Butylcyclohexyl acetate

Chemical Property:

• Boiling Point: 222.2°Cat760mmHg
• Flash Point: 90.8°C
• PSA: 26.30000
• Density: 0.93g/cm³
• LogP: 3.15440
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 198.161979940
• Heavy Atom Count: 14
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CCCCC1C(C)(C)C
• Isomeric SMILES: CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C

Technology Process of trans-2-tert-Butylcyclohexyl acetate

There total 3 articles about trans-2-tert-Butylcyclohexyl acetate 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: 82.0%

trans-2-tert-butylcyclohexan-1-ol (5448-22-6) + acetic anhydride (108-24-7) → trans-2-tert-butylcyclohexyl acetate (88-41-5,20298-69-5,20298-70-8,142798-19-4)

Guidance literature:

acid catalysis;

Reference yield:

2-tert-Butylphenol (88-18-6) → cis-2-(tert-butyl)cyclohexyl acetate (88-41-5,20298-69-5,20298-70-8,142798-19-4)

Guidance literature:

Multi-step reaction with 2 steps

1: nickel /kieselguhr / 200 °C / 250073 Torr / Hydrogenation_.Isolierung ueber das 4-Nitro-benzoyl-Derivat (F: 89grad)

With kieselguhr; nickel;

DOI:10.1021/ja01600a031

Reference yield:

cis-2-tert-butylcyclohexanol (7214-18-8) + acetic anhydride (108-24-7) → cis-2-(tert-butyl)cyclohexyl acetate (88-41-5,20298-69-5,20298-70-8,142798-19-4)

Guidance literature:

DOI:10.1021/ja01600a031

upstream raw materials:

cis-2-tert-butylcyclohexanol

acetic anhydride

2-tert-Butylphenol

trans-2-tert-butylcyclohexan-1-ol

Downstream raw materials:

trans 2-tert-butylcyclohexanol

(+)-(1S,2R)-2-(tert-butyl)cyclohexanol

cis-2-tert-butylcyclohexanol

Refernces