2-tert-Butyl-4-methoxyphenol

Base Information

• Chemical Name: 2-tert-Butyl-4-methoxyphenol
• CAS No.: 121-00-6
• Deprecated CAS: 1341-82-8
• Molecular Formula: C11H16O2
• Molecular Weight: 180.247
• Hs Code.: 2909 50 00
• European Community (EC) Number: 246-563-8,204-442-7
• UNII: 62RAC24292
• DSSTox Substance ID: DTXSID7040788
• Nikkaji Number: J2.483J
• Wikipedia: Butylated_hydroxyanisole
• Wikidata: Q27145913
• Metabolomics Workbench ID: 125483
• ChEMBL ID: CHEMBL192451
• Mol file: 121-00-6.mol

Synonyms:3-BHA;3-tert-butyl-4-hydroxyanisole

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

Chemical Property:

• Vapor Pressure: 0.00446mmHg at 25°C
• Melting Point: 58-64 °C
• Refractive Index: 1.507
• Boiling Point: 269.123 °C at 760 mmHg
• PKA: 11.83±0.18(Predicted)
• Flash Point: 105.649 °C
• PSA: 29.46000
• Density: 1.009 g/cm³
• LogP: 2.69830
• Storage Temp.: 0-6°C
• Solubility.: ethanol: soluble1g/10 mL, clear, colorless to faint yellow or ta
• Water Solubility.: 610-3400mg/L at 27-29℃
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 180.115029749
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

99.9% ^*data from raw suppliers

3-tert-Butyl-p-hydroxyanisole ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Uses -> Preservatives
• Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)OC)O
• Uses: antioxidant in foods (beverages, gum, ice cream, fruits, cereals), cosmetics, topical medications, animal feeds, petroleum products, jet fuels, rubber, plastics, paints, glues. 3-tert-Butyl-4-hydroxyanisole may be used as a pharmaceutical reference standard for the determination of the analyte in plasma samples using high-resolution capillary gas chromatography-mass spectrometry with selective ion monitoring. An antioxidant stabilizer of fats that has shown carcinogenicity at high doses

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

There total 21 articles about 2-tert-Butyl-4-methoxyphenol 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: 85.0%

tert-butylhydroquinone (1948-33-0) + methyl iodide (74-88-4) → 3-tert-Butyl-4-hydroxyanisole (121-00-6,1341-82-8)

Guidance literature:

tert-butylhydroquinone; With potassium tert-butylate; In tetrahydrofuran; for 0.5h; Cooling with ice; Inert atmosphere;

methyl iodide; In tetrahydrofuran; Reagent/catalyst; Cooling with ice;

Reference yield: 33.32%

carbonic acid dimethyl ester (616-38-6) + tert-butylhydroquinone (1948-33-0) → 3-tert-Butyl-4-hydroxyanisole (121-00-6,1341-82-8)

Guidance literature:

With Na⁺-K⁺/MgO-CaO bimetallic basic catalyst; at 170 ℃; for 4h; under 9000.9 Torr; Temperature; Reagent/catalyst; Autoclave;

Reference yield:

4-methoxy-phenol (150-76-5) + tert-butyl alcohol (75-65-0) → 3-tert-Butyl-4-hydroxyanisole (121-00-6,1341-82-8) + 3-tert-butyl-4-methoxyphenol (88-32-4)

Guidance literature:

With aluminum oxide; silica gel; at 170 ℃; under 12871.4 - 15445.7 Torr;

upstream raw materials:

2,5-di-tert-butyl-4-methoxyphenol

4-methoxy-phenol

isobutene

tert-butyl alcohol

Downstream raw materials:

6,6'-di-tert-butyl-4,4'-dimethoxy-2,2'-methanediyl-di-phenol

2-tert-butyl-1,4-benzoquinone

2,2'-dihydroxy-3,3'-di-tert-butyl-5,5'-dimethoxy-1,1'-biphenyl

4,7-dimethoxy-2,9-di-t-butyloxepino<2,3-b>benzofuran

Refernces

• 1、 -. "Method for synthesizing butyl hydroxy anisd". Paragraph 0022-0050. . Retrieved 2018/08/03.
• 2、 Amorati, Riccardo,Pedulli, Gian Franco,Valgimigli, Luca,Johansson, Henrik,Engman, Lars. "Organochalcogen substituents in phenolic antioxidants". scheme or table. p. 2326 - 2329. Retrieved 2010/07/20.