2-tert-Butyl-4-methylphenol

Base Information

• Chemical Name: 2-tert-Butyl-4-methylphenol
• CAS No.: 2409-55-4
• Deprecated CAS: 1333-12-6
• Molecular Formula: C11H16O
• Molecular Weight: 164.247
• Hs Code.: 2907.19
• European Community (EC) Number: 219-314-6,247-108-6
• NSC Number: 60301
• UNII: Y9VVU7G7J4
• DSSTox Substance ID: DTXSID2020212
• Nikkaji Number: J48.502K
• Wikidata: Q27294416
• ChEMBL ID: CHEMBL281976
• Mol file: 2409-55-4.mol

Synonyms:2-TBMP;2-tert-butyl-4-methylphenol

Chemical Property of 2-tert-Butyl-4-methylphenol

Chemical Property:

• Appearance/Colour: white to yellow-beige crystalline mass
• Vapor Pressure: 0.0299mmHg at 25°C
• Melting Point: 50-52 °C(lit.)
• Refractive Index: 1.513
• Boiling Point: 237 °C at 760 mmHg
• PKA: 11?+-.0.18(Predicted)
• Flash Point: 102.5 °C
• PSA: 20.23000
• Density: 0.961 g/cm³
• LogP: 2.99810
• Storage Temp.: Store below +30°C.
• Solubility.: methanol: 0.1 g/mL, clear
• Water Solubility.: insoluble
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

99%min ^*data from raw suppliers

o-tert-Butyl-p-cresol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, N
• Hazard Codes: C,N
• Statements: 34-37-51/53
• Safety Statements: 26-36/37/39-45-61-29-20

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=CC(=C(C=C1)O)C(C)(C)C

Technology Process of 2-tert-Butyl-4-methylphenol

There total 42 articles about 2-tert-Butyl-4-methylphenol 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: 90.0%

p-cresol (106-44-5) + tert-butyl alcohol (75-65-0) → 2-tert-Butyl-4-methylphenol (2409-55-4) + 2,6-di-tert-butyl-4-methyl-phenol (128-37-0)

Guidance literature:

at 70 ℃; for 8h; Concentration; Reagent/catalyst; Temperature; Time; regioselective reaction; Kinetics; Ionic liquid; Autoclave;

DOI:10.1016/j.molcata.2010.01.016

Reference yield: 18.0%

2,6-di-tert-butyl-4-methyl-phenol (128-37-0) + acetonitrile (75-05-8,26809-02-9) → N-tert-butylacetamide (762-84-5) + 2-tert-Butyl-4-methylphenol (2409-55-4) + 2,5-dimethyl-7-tert-butyl-1,3-benzoxazole (139656-59-0) + tert-butyl alcohol (75-65-0)

Guidance literature:

With thianthrene cation radical perchlorate; Further byproducts given;

DOI:10.1021/jo00035a031

Reference yield: 14.0%

2,6-di-tert-butyl-4-methyl-phenol (128-37-0) + phenol (108-95-2,27073-41-2) → p-cresol (106-44-5) + para-tert-butylphenol (98-54-4) + 2-tert-Butyl-4-methylphenol (2409-55-4) + 2,6-di-tert-butylphenol (128-39-2) + 2-tert-Butylphenol (88-18-6) + 2,4-di-tert-Butylphenol (96-76-4)

Guidance literature:

C₂₄H₂₀ClNbO₄; at 140 ℃; for 3h; Product distribution; Rate constant; Mechanism; also with 2-methylphenol, other catalysts, other products;

upstream raw materials:

p-cresol

tertiary butyl chloride

4-(tert-butoxy)toluene

isobutene

Downstream raw materials:

2,6-bis[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methyl-phenol

6,6'-di-tert-butyl-4,4'-dimethyl-2,2'-isobutylidene-di-phenol

2,2'-dihydroxy-5,5'-dimethyl-3,3'-di-tert-burtyl-1,1'-diphenylmethane

2-(tert-butyl)-6-(methoxymethyl)-4-methylphenol

Refernces

• 1、 -. "Spirofluorene organic laser material based on trifluoromethyl benzene functionalization, microcrystal preparation and application". Paragraph 0026-0074. . Retrieved 2021/07/10.
• 2、 Císa?ová, Ivana,Jahn, Ullrich,K?nig, Burkhard,Moser, Johannes,Venugopal, Navyasree,Vojtí?ková, Margaréta. "Single Electron Transfer-Induced Selective α-Oxygenation of Glycine Derivatives". supporting information. . Retrieved 2021/11/03.