3,5-DI-Tert-butyl-4-hydroxyphenylacetic acid

Base Information

• Chemical Name: 3,5-DI-Tert-butyl-4-hydroxyphenylacetic acid
• CAS No.: 1611-03-6
• Molecular Formula: C16H24 O3
• Molecular Weight: 264.365
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID40379388
• Nikkaji Number: J1.149.490K
• Wikidata: Q82169176
• ChEMBL ID: CHEMBL1951399
• Mol file: 1611-03-6.mol

Synonyms:1611-03-6;3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETIC ACID;2-(3,5-Di-tert-butyl-4-hydroxyphenyl)acetic acid;2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid;(3,5-di-tert-butyl-4-hydroxyphenyl)acetic acid;2-[3,5-di(tert-butyl)-4-hydroxyphenyl]acetic acid;Benzeneacetic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-;Oprea1_645573;SCHEMBL38555;CHEMBL1951399;Benzeneacetic acid,3,5-bis(1,1-dimethylethyl)-4-hydroxy-;DTXSID40379388;QLMGIWHWWWXXME-UHFFFAOYSA-N;HMS1648O18;MFCD00156138;AS-76511;4-hydroxy-3,5-di-t-butylphenylacetic acid;3,5-di-t-butyl-4-hydroxyphenyl-acetic acid;4-hydroxy-3,5-di-t-butyl-phenylacetic acid;EU-0099886;FT-0610861;2-(3,5-ditert-butyl-4-hydroxy-phenyl)acetate;3,5-Di-tert-butyl-4-hydroxybenzeneacetic acid;2-(3,5-Di-tert-butyl-4-hydroxyphenyl)aceticacid;A810222;SR-01000511048;SR-01000511048-1;W-205870;?3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETIC ACID

Chemical Property of 3,5-DI-Tert-butyl-4-hydroxyphenylacetic acid

Chemical Property:

• Vapor Pressure: 1.83E-05mmHg at 25°C
• Melting Point: 157 °C
• Boiling Point: 348.9°Cat760mmHg
• PKA: 4.51±0.10(Predicted)
• Flash Point: 179°C
• PSA: 57.53000
• Density: 1.063g/cm³
• LogP: 3.61430
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 264.17254462
• Heavy Atom Count: 19
• Complexity: 298

Purity/Quality:

99% ^*data from raw suppliers

3,5-Di-tert-butyl-4-hydroxyphenylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(=O)O

Technology Process of 3,5-DI-Tert-butyl-4-hydroxyphenylacetic acid

There total 7 articles about 3,5-DI-Tert-butyl-4-hydroxyphenylacetic 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: 30.0%

4-hydroxyphenylacetate (156-38-7) + acetic acid tert-butyl ester (540-88-5) → 3,5-di-tert-butyl-4-hydroxyphenyl acetic acid (1611-03-6)

Guidance literature:

With perchloric acid;

DOI:10.1021/jm960772z

Reference yield:

4-(bromomethyl)-2,6-di-tert-butylphenol (2091-51-2) → 3,5-di-tert-butyl-4-hydroxyphenyl acetic acid (1611-03-6)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂O; acetone

2: aq. NaOH

With sodium hydroxide; In water; acetone;

DOI:10.1016/0040-4020(68)89013-1

Reference yield:

(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl acetate (28441-16-9) → 3,5-di-tert-butyl-4-hydroxyphenyl acetic acid (1611-03-6)

Guidance literature:

With water; In acetonitrile; Quantum yield; Ambient temperature; Irradiation;

DOI:10.1021/ja984187u

upstream raw materials:

3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile

carbon dioxide

3,5-di-tert-butyl-4-hydroxy benzyl chloride

4-hydroxyphenylacetate

Downstream raw materials:

4-Hydroxy-3,5-di-tert.-butyl-phenyl-essigsaeure-N-<2-(3-methoxy-4-benzyloxy-phenyl)-aethyl>-amid

3,5-di-tert-butyl-4-hydroxyphenylacetic acid tert-butyl ester

(3,5-di-tert-butyl-4-hydroxy-phenyl)-acetic acid butyl ester

(3,5-di-tert-butyl-4-hydroxyphenyl)-acetic acid 2-butyl-5-chloro-3-[2'-(2-trityl-2H-tetrazol-5-yl)biphenyl-4-ylmethyl]-3H-imidazol-4-yl methyl ester

Refernces

• 1、 Portevin, Bernard,Lonchampt, Michel,Canet, Emmanuel,De Nanteuil, Guillaume. "Dual inhibition of human leukocyte elastase and lipid peroxidation: In vitro and in vivo activities of azabicyclo[2.2.2]octane and perhydroindole derivatives". . p. 1906 - 1918. Retrieved 2007/10/03.