Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-

Base Information

• Chemical Name: Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-
• CAS No.: 616-55-7
• Molecular Formula: C15H24O
• Molecular Weight: 220.355
• European Community (EC) Number: 210-485-2
• UNII: 87K7BRI932
• DSSTox Substance ID: DTXSID3060667
• Nikkaji Number: J149.356F
• Wikidata: Q27269829
• ChEMBL ID: CHEMBL3120656
• Mol file: 616-55-7.mol

Synonyms:616-55-7;4,6-DI-TERT-BUTYL-2-METHYLPHENOL;2,4-Ditert-butyl-6-methylphenol;Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-;2,4-di-tert-butyl-6-methylphenol;4,6-Di-tert-butyl-o-cresol;UNII-87K7BRI932;o-Cresol, 4,6-di-tert-butyl-;87K7BRI932;EINECS 210-485-2;Phenol, 4,6-di(1,1-dimethylethyl)-2-methyl-;SCHEMBL92890;CHEMBL3120656;DTXSID3060667;2,4-Di-t-butyl-6-methylphenol;2-methyl-4,6-di-tert-butylphenol;2,4-Di-tert.-butyl-6-methylphenol;2,4-Ditert-butyl-6-methylphenol #;6-Methyl-2,4-di-tert-butyl-phenol;MFCD00155164;AKOS024339850;SY316221;2,4-bis-(1,1-dimethylethyl)-6-methyl-phenol;4,6-Di-(1,1-dimethylethyl)-2-methyl phenol;AE-562/43286987;Q27269829

Chemical Property of Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-

Chemical Property:

• Vapor Pressure: 0.0045mmHg at 25°C
• Melting Point: 50-52oC
• Refractive Index: 1.498
• Boiling Point: 269 ºC at 760 mmHg
• PKA: 11.92±0.23(Predicted)
• Flash Point: 123 ºC
• PSA: 20.23000
• Density: 0.927 g/cm³
• LogP: 4.29560
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 220.182715385
• Heavy Atom Count: 16
• Complexity: 231

Purity/Quality:

99.9% ^*data from raw suppliers

4,6-Di-tert-butyl-2-methylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-

There total 16 articles about Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl- 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: 68.0%

ortho-cresol (95-48-7,77504-84-8) + tert-butyl alcohol (75-65-0) → 2-Methyl-4-t-butylphenol (98-27-1) + 2-tert-Butyl-6-methylphenol (2219-82-1) + 2,4-di-tert-butyl-6-methylphenol (616-55-7)

Guidance literature:

With carbon tetrabromide; at 175 ℃; for 6h; Sealed tube;

DOI:10.1134/S1070363219080024

Reference yield: 16.0%

2,4-di-tert-butyl-6-hydroxymethylphenol (16373-02-7) → 2,4-di-tert-butyl-6-methylphenol (616-55-7) + 6,6'-(ethane-1,2-diyl)bis(2,4-di-tert-butylphenol) (37758-52-4)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; chlorobenzene; for 4h; Heating;

DOI:10.1016/S0040-4039(98)01803-6

Reference yield:

ortho-cresol (95-48-7,77504-84-8) + isobutene (115-11-7,15220-85-6) → 2,4-di-tert-butyl-6-methylphenol (616-55-7)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ie50399a003 DOI:10.1021/ja01218a045

upstream raw materials:

2,4-di-tert-butyl-6-methylaniline hydrochloride

tertiary butyl chloride

ortho-cresol

isobutene

Downstream raw materials:

2,4-di-tert-butyl-6-tert-butylperoxy-6-methyl-cyclohexa-2,4-dienone

phenyl-carbamic acid-(2,4-di-tert-butyl-6-methyl-phenyl ester)

2,4-di-t-butyl-6-methyl-4-nitrocyclohexa-2,5-dienone

2-bromo-1,5-di-tert-butyl-3-methyl-benzene

Refernces

• 1、 Baik, Woonphil,Lee, Hyun Joo,Koo, Sangho,Kim, Byeong Hyo. "LiAIH4 promoted reductive deoxygenation of hydroxybenzyl alcohols via benzoquinone methide intermediates". . p. 8125 - 8128. Retrieved 2007/10/03.
• 2、 Nesterova,Verevkin,Malova,Pil'shchikov. "EQULIBRATION OF TERT-ALKYLPHENOLS (THERMODYNAMIC ANALYSIS OF THE ALKYLATION OF PHENOLS USING BRANCHED-CHAIN OLEFINS).". . p. 748 - 754. Retrieved 2007/10/02.