2-tert-Butyl-4-isopropylphenol

Base Information

• Chemical Name: 2-tert-Butyl-4-isopropylphenol
• CAS No.: 7597-97-9
• Molecular Formula: C13H20 O
• Molecular Weight: 192.301
• European Community (EC) Number: 231-503-5
• NSC Number: 408006
• UNII: RO22G228Y9
• DSSTox Substance ID: DTXSID70226876
• Nikkaji Number: J50.117D
• Wikidata: Q83106451
• Mol file: 7597-97-9.mol

Synonyms:2-tert-Butyl-4-isopropylphenol;7597-97-9;Phenol, 2-tert-butyl-4-isopropyl-;Phenol, 2-(tert-butyl)-4-isopropyl-;Phenol, 2-(1,1-dimethylethyl)-4-(1-methylethyl)-;EINECS 231-503-5;NSC 408006;BRN 2360817;AI3-19841;RO22G228Y9;Phenol,2-(1,1-dimethylethyl)-4-(1-methylethyl)-;NSC-408006;2-tert-butyl-4-propan-2-ylphenol;NSC408006;UNII-RO22G228Y9;SCHEMBL5164240;DTXSID70226876;AKOS006278724;4-ISOPROPYL-2-TERT-BUTYLPHENOL;MB02006;WLN: 1Y1&R DQ CX1&1&1;LS-104164;Phenol,1-dimethylethyl)-4-(1-methylethyl)-;2-TERT-BUTYL-4-(PROPAN-2-YL)PHENOL;2-(1,1-DIMETHYLETHYL)-4-(1-METHYLETHYL)PHENOL

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

Chemical Property:

• Vapor Pressure: 0.0154mmHg at 25°C
• Boiling Point: 248.4°C at 760 mmHg
• Flash Point: 112°C
• PSA: 20.23000
• Density: 0.939g/cm³
• LogP: 3.81310
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 192.151415257
• Heavy Atom Count: 14
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

2-TERTBUTYL-4-ISOPROPYLPHENOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 2 articles about 2-tert-Butyl-4-isopropylphenol 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: 95.0%

4-Isopropylphenol (99-89-8) + tert-butyl alcohol (75-65-0) → 2-(tert-butyl)-4-isopropylphenol (7597-97-9)

Guidance literature:

With sulfuric acid; acetic acid; at 40 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ja501789x

Reference yield:

→ 2-(tert-butyl)-4-isopropylphenol (7597-97-9)

Guidance literature:

2,2-Bis-(4-hydroxy-phenyl)-propan, t-Butylchlorid (AlCl3);

Reference yield: 80.0%

2-(tert-butyl)-4-isopropylphenol (7597-97-9) → C13H18O2 (1609538-07-9)

Guidance literature:

With tetrakis(actonitrile)copper(I) hexafluorophosphate; oxygen; triethylamine; In dichloromethane; at 23 ℃; for 1h; under 760.051 Torr; Molecular sieve;

DOI:10.1021/ja501789x

upstream raw materials:

4-Isopropylphenol

tert-butyl alcohol

Downstream raw materials:

C₁₃H₁₈O₂

Refernces

• 1、 Ford, David D.,Nielsen, Lars P. C.,Zuend, Stephan J.,Musgrave, Charles B.,Jacobsen, Eric N.. "Mechanistic basis for high stereoselectivity and broad substrate scope in the (salen)Co(III)-catalyzed hydrolytic kinetic resolution". supporting information. p. 15595 - 15608. Retrieved 2013/11/06.