4-tert-Butyl-2,6-dimethylphenol

Base Information

• Chemical Name: 4-tert-Butyl-2,6-dimethylphenol
• CAS No.: 879-97-0
• Molecular Formula: C12H18 O
• Molecular Weight: 178.274
• Hs Code.: 2907199090
• European Community (EC) Number: 212-910-7
• NSC Number: 48140
• UNII: E8BIN7D1D0
• DSSTox Substance ID: DTXSID4061254
• Nikkaji Number: J195.174B
• Wikidata: Q27277001
• Mol file: 879-97-0.mol

Synonyms:4-tert-Butyl-2,6-dimethylphenol;879-97-0;4-tert-Butyl-2,6-xylenol;2,6-Dimethyl-4-tert-butylphenol;Phenol, 4-(1,1-dimethylethyl)-2,6-dimethyl-;2,6-Xylenol, 4-tert-butyl-;UNII-E8BIN7D1D0;E8BIN7D1D0;Phenol,4-(1,1-dimethylethyl)-2,6-dimethyl-;4-tert-butyl-2,6-dimethyl-phenol;EINECS 212-910-7;NSC 48140;NSC-48140;NSC48140;2, 4-tert-butyl-;SCHEMBL201609;4-t-butyl-2,6-dimethylphenol;DTXSID4061254;AKOS006330855;Phenol,1-dimethylethyl)-2,6-dimethyl-;AE-641/05536035;Q27277001

Chemical Property of 4-tert-Butyl-2,6-dimethylphenol

Chemical Property:

• Vapor Pressure: 0.0158mmHg at 25°C
• Melting Point: 82.4°C
• Refractive Index: 1.5091 (estimate)
• Boiling Point: 248°C at 760 mmHg
• Flash Point: 114.7°C
• PSA: 20.23000
• Density: 0.952g/cm³
• LogP: 3.30650
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 178.135765193
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1O)C)C(C)(C)C

Technology Process of 4-tert-Butyl-2,6-dimethylphenol

There total 21 articles about 4-tert-Butyl-2,6-dimethylphenol 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: 96.0%

4-tert-butyl-2,5-bis(hydroxymethyl)phenol (2203-14-7) → 2,6-dimethyl-4-tert-butylphenol (879-97-0)

Guidance literature:

With palladium on activated charcoal; hydrogen; In methanol; water; at 20 ℃; for 48h; Large scale;

Reference yield: 93.0%

2-(4-(tert-butyl)-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane → 2,6-dimethyl-4-tert-butylphenol (879-97-0)

Guidance literature:

With dihydrogen peroxide; sodium hydroxide; In ethanol; water; at 20 ℃; for 2h;

DOI:10.1021/jacs.5b07677

Reference yield: 89.0%

2.6-dimethylphenol (576-26-1,25134-01-4) + tert-butyl alcohol (75-65-0) → 2,6-dimethyl-4-tert-butylphenol (879-97-0)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 16h;

DOI:10.1002/adsc.201900660

upstream raw materials:

2,6-dimethyl-4-tert-butylaniline

2-hydroxy-3-methyl-5-tert-butylbenzyl alcohol

2.6-dimethylphenol

isobutene

Downstream raw materials:

2,6-Dimethyl-4-<(3,5-dichloro-4-hydroxypenyl)imino>-2,5-cyclohexadien-1-one

C₁₅H₂₀O

2-(benzyloxy)-5-(tert-butyl)-1,3-dimethylbenzene

6-benzyl-4-(tert-butyl)-2,6-dimethylcyclohexa-2,4-dien-1-one

Refernces

• 1、 Cabrera-Afonso, María J.,Carre?o, M. Carmen,Urbano, Antonio. "Site-selective Oxidative Dearomatization of Phenols and Naphthols into ortho-Quinols or Epoxy ortho-Quinols using Oxone as the Source of Dimethyldioxirane". supporting information. . Retrieved 2019/08/21.
• 2、 Reitti, Marcus,Gurubrahamam, Ramani,Walther, Melanie,Lindstedt, Erik,Olofsson, Berit. "Synthesis of phenols and aryl silyl ethers via arylation of complementary hydroxide surrogates". . p. 1785 - 1788. Retrieved 2018/04/14.