3,5-Di-tert-butylphenol

Base Information

• Chemical Name: 3,5-Di-tert-butylphenol
• CAS No.: 1138-52-9
• Deprecated CAS: 50356-18-8
• Molecular Formula: C14H22O
• Molecular Weight: 206.328
• European Community (EC) Number: 214-513-4
• NSC Number: 68209
• UNII: F4SMH8G9W7
• DSSTox Substance ID: DTXSID3061558
• Nikkaji Number: J149.799E
• Wikidata: Q27277633
• Metabolomics Workbench ID: 130728
• ChEMBL ID: CHEMBL321841
• Mol file: 1138-52-9.mol

Synonyms:3,5-di-tert-butylphenol;3,5-DTB compound

Chemical Property of 3,5-Di-tert-butylphenol

Chemical Property:

• Appearance/Colour: off-white crystals or powder
• Vapor Pressure: 0.0028mmHg at 25°C
• Melting Point: 87-89 °C(lit.)
• Refractive Index: 1.498
• Boiling Point: 276.746 °C at 760 mmHg
• PKA: 10.21±0.10(Predicted)
• Flash Point: 127.153 °C
• PSA: 20.23000
• Density: 0.933 g/cm³
• LogP: 3.98720
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• 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: 184

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5-Di-tert-butylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-41
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,5-Di-tert-butylphenol

There total 40 articles about 3,5-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: 100.0%

1,3-Di-tert-butyl-5-[((E)-hex-1-enyl)oxy]-benzene (599177-48-7) → 3,5-Di-tert-butylphenol (1138-52-9)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; methanol; for 3h;

DOI:10.1016/S0040-4039(03)01037-2

Reference yield: 98.3%

isobutene (115-11-7,15220-85-6) + phenol (108-95-2,27073-41-2) → 3,5-Di-tert-butylphenol (1138-52-9)

Guidance literature:

aluminium trichloride; at 80 ℃; molar ratio 2:1;

Reference yield: 96.0%

3,5-bis(1,1-dimethylethyl)phenyl trifluoromethanesulfonate (155064-25-8) → 3,5-Di-tert-butylphenol (1138-52-9)

Guidance literature:

With tetra(n-butyl)ammonium hydroxide; In 1,4-dioxane; water; at 20 ℃; for 1h;

DOI:10.1002/hlca.200690190

upstream raw materials:

1-bromo-3,5-di-tert-butylbenzene

1-(3,5-di-tert-butylphenyl)ethanone

para-tert-butylphenol

3-tert-butylphenyol

Downstream raw materials:

3,5-Di-tert-butylphenyl-allylether

2-Allyl-3,5-di-tert-butylphenol

5-<(3',5'-di-tert-butyl)phenoxy>pentanenitrile

(3,5-Di-tert-butylphenyl)-2-bromacetat

Refernces

• 1、 Wu, Shanshan,Deligonal, Nihal,Protasiewicz, John D.. "An unusually unstable ortho-phosphinophenol and its use to prepare benzoxaphospholes having enhanced air-stability". . p. 14866 - 14874. Retrieved 2013.
• 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.