2,5-Di-tert-butylphenol

Base Information

• Chemical Name: 2,5-Di-tert-butylphenol
• CAS No.: 5875-45-6
• Deprecated CAS: 50356-16-6
• Molecular Formula: C14H22O
• Molecular Weight: 206.328
• European Community (EC) Number: 227-543-8
• NSC Number: 68767
• UNII: R9R0A277K1
• DSSTox Substance ID: DTXSID0064046
• Nikkaji Number: J218.115K
• Wikidata: Q27288018
• Metabolomics Workbench ID: 124676
• ChEMBL ID: CHEMBL1795399
• Mol file: 5875-45-6.mol

Synonyms:2,5-Di-tert-butylphenol;5875-45-6;2,5-ditert-butylphenol;Phenol, 2,5-bis(1,1-dimethylethyl)-;Phenol, 2,5-di-tert-butyl-;2,5-bis(1,1-Dimethylethyl)phenol;UNII-R9R0A277K1;R9R0A277K1;EINECS 227-543-8;NSC 68767;NSC-68767;NSC68767;2,5-di-t-butyl phenol;3,6-di-tert-butylphenol;NCIOpen2_003366;SCHEMBL142987;CHEMBL1795399;DTXSID0064046;CHEBI:143859;MFCD00233163;AKOS016347308;2,5-DI-TERT-BUTYLHYDROXYBENZENE;CS-0364969;AG-672/25002578;Q27288018

Chemical Property of 2,5-Di-tert-butylphenol

Chemical Property:

• Vapor Pressure: 0.00185mmHg at 25°C
• Melting Point: 141.1-142.2 °C
• Refractive Index: 1.498
• Boiling Point: 283.4 °C at 760 mmHg
• PKA: 11.46±0.10(Predicted)
• Flash Point: 130.6 °C
• PSA: 20.23000
• Density: 0.932 g/cm³
• LogP: 3.98720
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 206.167065321
• Heavy Atom Count: 15
• Complexity: 206

Purity/Quality:

99%, ^*data from raw suppliers

2,5-di-tert-butylphenol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O

Technology Process of 2,5-Di-tert-butylphenol

There total 16 articles about 2,5-Di-tert-butylphenol 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: 57.8%

hydroquinone (123-31-9,8027-02-9) + tert-butyl alcohol (75-65-0) → 2,5-di-tert-butylphenol (5875-45-6) + tert-butylhydroquinone (1948-33-0)

Guidance literature:

With aminosulfonic acid; In 5,5-dimethyl-1,3-cyclohexadiene; at 150 ℃; for 4h; Temperature; Solvent;

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 2,6-di-tert-butylphenol (128-39-2) + 2,4-diisopropylphenol (2934-05-6) + 2,6-diisopropylphenol (2078-54-8) + 2,4,6-triisopropylphenol (2934-07-8) + 2,6-di-tert-butyl-4-ethylphenol (4130-42-1) + 3,5-diethylphenol (1197-34-8) + 2,5-di-tert-butylphenol (5875-45-6) + 2,5-diethyl phenol (876-20-0) + 2,5-di-(sec-butyl)phenol (54932-77-3)

Guidance literature:

With molybdenum(VI) oxide; In ethanol; at 280 ℃; for 4h; Inert atmosphere;

Reference yield:

2-Ethoxyphenol (94-71-3) → mono-tert-butyl-m-cresol (13037-79-1) + 4-Ethylphenol (123-07-9) + 2,6-di-tert-butylphenol (128-39-2) + 3-ethylphenol (620-17-7) + 2,4-diisopropylphenol (2934-05-6) + Durohydroquinone (527-18-4) + 2,6-diisopropylphenol (2078-54-8) + 2,6-di-tert-butyl-4-ethylphenol (4130-42-1) + 3,5-Di-tert-butylphenol (1138-52-9) + 3,5-diethylphenol (1197-34-8) + 2,5-di-tert-butylphenol (5875-45-6) + 2,5-Diisopropylphenol (35946-91-9) + 2,5-diethyl phenol (876-20-0)

Guidance literature:

With molybdenum(VI) oxide; In ethanol; at 280 ℃; for 4h; Inert atmosphere;

upstream raw materials:

tertiary butyl chloride

3-tert-butylphenyol

2,5-di-tert-butylaniline

2-tert-Butylphenol

Downstream raw materials:

4-(4-Nitro-benzolazo)-2,5-di-tert.-butyl-phenol

2-(4-Nitro-benzolazo)-3,6-di-tert.-butyl-phenol

Propionic acid 2,5-di-tert-butyl-phenyl ester

1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4,7-dimethyl-1,4,7-triazacyclononane

Refernces

• 1、 Yan, Fei,Sang, Yushuai,Bai, Yunfei,Wu, Kai,Cui, Kai,Wen, Zhe,Mai, Fuhang,Ma, Zewei,Yu, Linhao,Chen, Hong,Li, Yongdan. "Guaiacol demethoxylation catalyzed by Re2O7 in ethanol". . p. 231 - 237. Retrieved 2019/08/12.
• 2、 -. "Method for preparing hydrocarbyl phenol by catalytic conversion of phenolic compound in presence of molybdenum-based catalyst". Paragraph 0043-0044; 0070. . Retrieved 2018/04/02.