2-tert-Butyl-4-ethylphenol

Base Information

• Chemical Name: 2-tert-Butyl-4-ethylphenol
• CAS No.: 96-70-8
• Molecular Formula: C12H18O
• Molecular Weight: 178.274
• Hs Code.: 29071990
• European Community (EC) Number: 202-526-8
• UNII: P944B16873
• DSSTox Substance ID: DTXSID4044581
• Nikkaji Number: J182.117B
• Wikidata: Q26840733
• ChEMBL ID: CHEMBL224237
• Mol file: 96-70-8.mol

Synonyms:2-tert-butyl-4-ethylphenol

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

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Melting Point: 41-44 °C(lit.)
• Refractive Index: 1.51
• Boiling Point: 248.293 °C at 760 mmHg
• PKA: 11.68±0.18(Predicted)
• Flash Point: 111.942 °C
• PSA: 20.23000
• Density: 0.951 g/cm³
• LogP: 3.25210
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Insoluble in water
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 178.135765193
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

2-tert-Butyl-4-ethylphenol >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 36/37/38-34
• Safety Statements: 26-37/39-45-36/37/39-27

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CCC1=CC(=C(C=C1)O)C(C)(C)C
• Uses: 2-Butyl-2-ethyl-1,3-propanediol is a compound used as a biocidal substance for prevention of bacterial or fungal growth in medical, cosmetic, cleaning, and food products.

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

There total 8 articles about 2-tert-Butyl-4-ethylphenol 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: 78.0%

2,6-di-tert-butyl-4-ethylphenol (4130-42-1) → 4-Ethylphenol (123-07-9) + 6-di-t-butyl-4-ethylphenol (96-70-8)

Guidance literature:

at 270 ℃; for 24h; Product distribution; reaction time 8 h;

Reference yield:

4-Ethylphenol (123-07-9) + isobutene (115-11-7,15220-85-6) → 2,6-di-tert-butyl-4-ethylphenol (4130-42-1) + 6-di-t-butyl-4-ethylphenol (96-70-8)

Guidance literature:

With sulfuric acid;

DOI:10.1080/10473289.2002.10470810 DOI:10.1021/ja01218a045

Reference yield:

2,6-di-tert-butylphenol (128-39-2) + 2,2'-[1,2-ethanediylbis(oxy)]bisethanol (112-27-6) → 2,6-di-tert-butyl-4-ethylphenol (4130-42-1) + 2,6-di-tert-butyl-4-propyllphenol (4973-24-4) + 1,2-bis(2,6-di-tert-butyl-4-hydroxyphenyl)ethane (96469-23-7) + 1,4-bis(2,6-di-tert-butyl-4-hydroxyphenyl)butane + 2,6-di-tert-butyl-4-methyl-phenol (128-37-0) + 2,6-di-tert-butyl-4-isopropylphenol (5427-03-2) + 2-(3,5-di-t-butyl-4-hydroxyphenyl)ethanol (3673-68-5) + ethylene glycol 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-ethyl ether (39169-63-6) + 6-di-t-butyl-4-ethylphenol (96-70-8) + 4-butyl-2,6-di-tert-butylphenol (5530-30-3)

Guidance literature:

With sodium hydroxide; at 220 ℃; for 5h;

DOI:10.1134/S1070363208090144

upstream raw materials:

4-Ethylphenol

isobutene

2,6-di-tert-butyl-4-ethylphenol

sulfuric acid

Downstream raw materials:

N-(2-hydroxyethyl)-N,N-bis(3-t-butyl-5-ethyl-2-hydroxybenzyl)amine

N-(2-hydroxypropyl)-N,N-bis(3-t-butyl-5-ethyl-2-hydroxybenzyl)amine

2-tert-butyl-4-ethyl-6-iodophenyl 2,3,4,6-tetra-O-benzoyl-β-D-glucopyranoside

(2E,4E)-5-{3-[3-tert-Butyl-5-ethyl-2-(3-fluoro-propoxy)-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid ethyl ester

Refernces

• 1、 Krysin,Pokrovskii. "Development of a one-stage synthesis of 2,6-di-tert-4-ethylbutylphenol from 2,6-di-tert-butylphenol". experimental part. p. 1728 - 1733. Retrieved 2009/02/06.
• 2、 Kulikov, S. M.,Kozhevnikov, I. V.,Fomina, M. N.,Krysin, A. P.. "CATALYSIS OF THE DEALKYLATION OF DERIVATIVES OF 2,6-DI-tert-BUTYLPHENOL BY HETEROPOLY ACIDS". . p. 681 - 684. Retrieved 2007/10/02.