4-tert-Butylcyclohexanol

Base Information

• Chemical Name: 4-tert-Butylcyclohexanol
• CAS No.: 98-52-2
• Deprecated CAS: 937-06-4
• Molecular Formula: C10H20O
• Molecular Weight: 156.268
• Hs Code.: 29061900
• European Community (EC) Number: 202-676-4,700-127-8,213-321-8
• NSC Number: 404197
• UNII: L5067JRJ73,F5FZ4Y0UMG
• DSSTox Substance ID: DTXSID5026623,DTXSID40883571,DTXSID50885182
• Nikkaji Number: J151.003G,J151.004E,J23.542C
• Wikidata: Q27277664,Q27282714
• RXCUI: 1373206
• ChEMBL ID: CHEMBL1886723
• Mol file: 98-52-2.mol

Synonyms:4-tert-butylcyclohexanol;trans-4-tert-butylcyclohexanol

Chemical Property of 4-tert-Butylcyclohexanol

Chemical Property:

• Appearance/Colour: white powder or granules
• Vapor Pressure: 6-201.38Pa at 25-65℃
• Melting Point: 60-69 °C
• Refractive Index: 1.447
• Boiling Point: 214.2 °C at 760 mmHg
• PKA: 15.32±0.40(Predicted)
• Flash Point: 105 °C
• PSA: 20.23000
• Density: 0.92 g/cm³
• LogP: 2.58360
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• Water Solubility.: <1 g/L (20℃)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 156.151415257
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

99% ^*data from raw suppliers

4-(1,1-Dimethylethyl)cyclohexanol ^*data from reagent suppliers

Safty Information:

• Statements: 23/25-33-50/53
• Safety Statements: 24/25-61-60-45-28-20/21

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CC(C)(C)C1CCC(CC1)O
• Uses: 4-tert-Butylcyclohexanol (mixture of cis and trans) can be used as a reactant to synthesize tris(4,4′-di-tert-butyl-2,2′-bipyridine)(trans-4-tert-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium oxide cluster complex by reacting with [V8O20(C18H24N2)4]. It can also be used as a reactant in competitive Oppenauer oxidation experiments in the presence of zeolite BEA as a stereoselective catalyst. Only cis-isomer is selectively converted to the corresponding ketone, whereas trans-isomer remains unchanged.

Technology Process of 4-tert-Butylcyclohexanol

There total 49 articles about 4-tert-Butylcyclohexanol 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%

4-tercbutyl-cyclohexanone (98-53-3) → 4-(1,1-dimethylethyl)-cyclohexanol (98-52-2)

Guidance literature:

With zinc hydride; In tetrahydrofuran; for 24h; Ambient temperature;

DOI:10.1016/S0022-328X(00)93381-3

Reference yield: 100.0%

4-t-butylcyclohexyl formate (68039-42-9) → 4-(1,1-dimethylethyl)-cyclohexanol (98-52-2)

Guidance literature:

With samarium diiodide; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; at 20 ℃; for 0.0833333h;

DOI:10.1080/00397919908085960

Reference yield: 99.9%

para-tert-butylphenol (98-54-4) → 4-(1,1-dimethylethyl)-cyclohexanol (98-52-2)

Guidance literature:

With hydrogen; In tetrahydrofuran; at 180 ℃; under 195020 Torr;

upstream raw materials:

para-tert-butylphenol

Cyclohex-2-enol

Prenyltrimethylsilane

1-tert-Butyl-4-methylsulfanylmethoxy-cyclohexane

Downstream raw materials:

chloro-acetic acid-(4-tert-butyl-cyclohexyl ester)

4-tert-butylcyclohexyl methyl ether

2-(trans-4-tert-butylcyclohexyloxy)benzoxazole

trans-4-tert-butylcyclohexyl 4-pyridylacetate

Refernces

• 1、 Anwander, Reiner,Bock, Lorenz,Kramer, Markus,Liang, Yucang,Maichle-M?ssmer, C?cilia,Tran, Xuan. "SOMC?Periodic Mesoporous Silica Nanoparticles: Meerwein-Ponndorf-Verley Reduction Promoted by Immobilized Rare-Earth-Metal Alkoxides". . p. 1046 - 1058. Retrieved 2020.
• 2、 Jia, Wei-Guo,Gao, Li-Li,Zhi, Xue-Ting,Li, Xiao-Dong,Wang, Zhi-Bao,Sun, Ying. "Half-sandwich rhodium complexes with phenylene-based SCS ligands: Synthesis, characterization and catalytic activities for transfer hydrogenation of ketones". . . Retrieved 2020/12/30.
• 3、 -. "Aromatic compound hydrogenation and hydrodeoxygenation method and application thereof". Paragraph 0094-0096; 0098; 0100-0104. . Retrieved 2021/05/29.