3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic acid

Base Information

• Chemical Name: 3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic acid
• CAS No.: 107551-67-7
• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.284
• Hs Code.: 2918290000
• European Community (EC) Number: 403-920-4
• DSSTox Substance ID: DTXSID20420180
• Nikkaji Number: J2.838.345B
• Wikidata: Q82231395
• Mol file: 107551-67-7.mol

Synonyms:3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic acid;107551-67-7;3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid;3-(3-tert-Butyl-4-hydroxyphenyl)propionic acid;EC 403-920-4;3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoicacid;SCHEMBL1537791;DTXSID20420180;FZQRSWHPNZTNQQ-UHFFFAOYSA-N;BS-49767;CS-0342940;E84595;3-(3-tert-butyl-4-hydroxyphenyl)-propionic acid;3-(3-tert-butyl-4-hydroxy-phenyl)-propionic acid

Chemical Property of 3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic acid

Chemical Property:

• Boiling Point: 356.3±27.0 °C(Predicted)
• PKA: 4.77±0.10(Predicted)
• PSA: 57.53000
• Density: 1.119±0.06 g/cm3(Predicted)
• LogP: 2.70690
• Storage Temp.: 2-8°C
• Water Solubility.: 1.41g/L at 20℃
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 242

Purity/Quality:

99.9% ^*data from raw suppliers

3-(3-(TERT-BUTYL)-4-HYDROXYPHENYL)PROPANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 25-26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic acid

There total 2 articles about 3-(3-(tert-Butyl)-4-hydroxyphenyl)propanoic 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: 95.0%

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate (6386-38-5) → 3-(3-tert-butyl-4-hydroxyphenyl)propionic acid (107551-67-7)

Guidance literature:

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate; With toluene-4-sulfonic acid; at 90 ℃;

With water; at 70 ℃; Alkaline conditions;

Reference yield: 60.0%

4-hydroxyphenylpropionic acid (501-97-3) + tert-butyl alcohol (75-65-0) → 3-(3-tert-butyl-4-hydroxyphenyl)propionic acid (107551-67-7)

Guidance literature:

With sulfuric acid; at 50 ℃; for 2h;

DOI:10.1016/j.tetlet.2010.02.113

Reference yield: 86.0%

3-(3-tert-butyl-4-hydroxyphenyl)propionic acid (107551-67-7) + benzyl alcohol (100-51-6,185532-71-2) → C20H24O3 (125212-39-7)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2010.02.113

upstream raw materials:

4-hydroxyphenylpropionic acid

tert-butyl alcohol

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

Downstream raw materials:

C₂₀H₂₄O₃

Refernces

• 1、 Ando, Kaori,Suzuki, Yusaku. "New polymer-supported phosphonate reagents for the synthesis of Z-α,β-unsaturated esters". scheme or table. p. 2323 - 2325. Retrieved 2010/06/13.