2-(4-Tert-butylphenoxy)-2-methylpropanoic acid

Base Information

• Chemical Name: 2-(4-Tert-butylphenoxy)-2-methylpropanoic acid
• CAS No.: 76674-58-3
• Molecular Formula: C14H20 O3
• Molecular Weight: 236.31
• Hs Code.: 2918990090
• European Community (EC) Number: 812-003-1
• DSSTox Substance ID: DTXSID30353177
• Wikidata: Q82130645
• Mol file: 76674-58-3.mol

Synonyms:76674-58-3;2-(4-tert-butylphenoxy)-2-methylpropanoic acid;2-(4-tert-Butyl-phenoxy)-2-methyl-propionic acid;2-(4-(tert-Butyl)phenoxy)-2-methylpropanoic acid;2-[4-(tert-butyl)phenoxy]-2-methylpropanoic acid;2-(4-(tert-Butyl)phenoxy)-2-methylpropanoicacid;2-[4-(TERT-BUTYL)PHENOXY]-2-METHYLPROPANOICACID;Maybridge1_004228;Oprea1_345858;SCHEMBL5799506;HMS553I06;DTXSID30353177;MINZYOMFMKWNIN-UHFFFAOYSA-N;BCP28686;BBL013391;MFCD00830768;STK401510;AKOS000103329;CCG-250354;AS-46674;CS-0312735;FT-0641600;2-(4-t-butylphenoxy)-2-methylpropionic acid;E10124;2-[4-(tert-Butyl)phenoxy]-2-methylpropanoic acid, AldrichCPR

Chemical Property of 2-(4-Tert-butylphenoxy)-2-methylpropanoic acid

Chemical Property:

• Vapor Pressure: 2.73E-05mmHg at 25°C
• Refractive Index: 1.506
• Boiling Point: 343.3°C at 760 mmHg
• Flash Point: 121.6°C
• PSA: 46.53000
• Density: 1.053g/cm³
• LogP: 3.22610
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 236.14124450
• Heavy Atom Count: 17
• Complexity: 268

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-tert-Butyl-phenoxy)-2-methyl-propionic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Tert-butylphenoxy)-2-methylpropanoic acid

There total 4 articles about 2-(4-Tert-butylphenoxy)-2-methylpropanoic acid 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: 65.0%

ethyl 2-(4-tert-butylphenoxy)-2-methylpropanoate → 2-(4-tert-butylphenoxy)-2-methylpropanoic acid (76674-58-3)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water;

DOI:10.1021/acs.jmedchem.6b01584

Reference yield:

chloroform (67-66-3,8013-54-5) + para-tert-butylphenol (98-54-4) + acetone (67-64-1) → 2-(4-tert-butylphenoxy)-2-methylpropanoic acid (76674-58-3)

Guidance literature:

para-tert-butylphenol; acetone; With sodium hydroxide; at 20 ℃; for 0.5h; Reflux;

chloroform; In acetone; for 3.5h; Reflux;

With hydrogenchloride; water;

DOI:10.2174/157340612800493629

Reference yield:

para-tert-butylphenol (98-54-4) → 2-(4-tert-butylphenoxy)-2-methylpropanoic acid (76674-58-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium carbonate / N,N-dimethyl-formamide / 0.17 h

1.2: 16 h / 20 °C

2.1: sodium hydroxide / tetrahydrofuran; methanol; water

With potassium carbonate; sodium hydroxide; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide;

DOI:10.1021/acs.jmedchem.6b01584

upstream raw materials:

chloroform

para-tert-butylphenol

acetone

Downstream raw materials:

C₁₄H₁₉ClO₂

Refernces

• 1、 Basu, Sujay,Barawkar, Dinesh A.,Thorat, Sachin,Shejul, Yogesh D.,Patel, Meena,Naykodi, Minakshi,Jain, Vaibhav,Salve, Yogesh,Prasad, Vandna,Chaudhary, Sumit,Ghosh, Indraneel,Bhat, Ganesh,Quraishi, Azfar,Patil, Harish,Ansari, Shariq,Menon, Suraj,Unadkat, Vishal,Thakare, Rhishikesh,Seervi, Madhav S.,Meru, Ashwinkumar V.,De, Siddhartha,Bhamidipati, Ravi K.,Rouduri, Sreekanth R.,Palle, Venkata P.,Chug, Anita,Mookhtiar, Kasim A.. "Design, synthesis of novel, potent, selective, orally bioavailable adenosine A2A receptor antagonists and their biological evaluation". . p. 681 - 694. Retrieved 2017/02/05.