3,5-Di-tert-butylbenzoic acid

Base Information

• Chemical Name: 3,5-Di-tert-butylbenzoic acid
• CAS No.: 16225-26-6
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• Hs Code.: 29163990
• European Community (EC) Number: 240-350-3
• DSSTox Substance ID: DTXSID20167341
• Nikkaji Number: J47.067H
• Wikidata: Q63409848
• Mol file: 16225-26-6.mol

Synonyms:3,5-Di-tert-butylbenzoic acid;16225-26-6;3,5-ditert-butylbenzoic acid;3,5-Di-t-butylbenzoic acid;3,5-Ditertbutylbenzoic acid;Benzoic acid, 3,5-bis(1,1-dimethylethyl)-;3,5-Di-tert-butylbenzoicacid;3,5-Bis(tert-butyl)benzoic acid;MFCD00082727;3,5-di-tert-butyl benzoic acid;EINECS 240-350-3;SCHEMBL501957;3,5-di(t-butyl)benzoic acid;3,5-Di-t-butyl benzoic acid;NCTSLPBQVXUAHR-UHFFFAOYSA-;DTXSID20167341;CL8060;AKOS000813611;3,5-Di-tert-butylbenzoic acid, 99%;AM83998;CS-W010335;DS-15045;SY009405;D2663;FT-0601120;EN300-20553;A882980;AG-672/25002598;J-009911;Q63409848;F9995-0424;3,5-Di-tert-butyl-benzoic acid;3,5-Di-tert-butylbenzoic Acid

Chemical Property of 3,5-Di-tert-butylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000199mmHg at 25°C
• Melting Point: 173-175 °C(lit.)
• Refractive Index: 1.506
• Boiling Point: 314.3 °C at 760 mmHg
• PKA: 4.40±0.10(Predicted)
• Flash Point: 155.1 °C
• PSA: 37.30000
• Density: 0.995 g/cm³
• LogP: 3.97980
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 258

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5-Di-tert-butylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(C)(C)C
• Uses: 3,5-Di-tert-butylbenzoic acid is used in the synthesis of 5,5-di-tert-butylanilinium sulfate.

Technology Process of 3,5-Di-tert-butylbenzoic acid

There total 14 articles about 3,5-Di-tert-butylbenzoic 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: 79.0%

3, 5-di-tert-butyltoluene (15181-11-0) → 3,5-di-tert-butylbenzoic acid (16225-26-6)

Guidance literature:

With pyridine; potassium permanganate; potassium hydroxide; In water; at 100 ℃; for 16h;

DOI:10.1002/anie.201901592

Reference yield:

1-(3,5-Di-tert-butylphenyl)-2-methylpropene (72215-86-2) → 3,5-di-tert-butylbenzoic acid (16225-26-6)

Guidance literature:

With potassium permanganate; periodic acid; In pyridine;

Reference yield:

toluene (108-88-3,15644-74-3,16713-13-6) → 3,5-di-tert-butylbenzoic acid (16225-26-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminium chloride

2: oxygen; cobalt catalyst / 140 °C

With aluminium trichloride; cobalt catalyst; oxygen;

DOI:10.1021/ie50551a035

upstream raw materials:

3, 5-di-tert-butyltoluene

1-(3,5-di-tert-butylphenyl)ethanone

1-(3,5-Di-tert-butylphenyl)-2-methylpropene

carbon dioxide

Downstream raw materials:

3,5-di-tert-butylaniline

3,5-di-tert-butyl-2-nitrobenzoic acid

3,5-di-tert-butylbenzoyl trifluoroacetate

3,5-di-tert-butyl-N-(2-mercapto-ethyl)-benzamide

Refernces

• 1、 Kaloudi-Chantzea, Antonia,Martinou, Elisabeth,Seintis, Kostas,Karakostas, Nikolaos,Giastas, Petros,Pitterl, Florian,Oberacher, Herbert,Fakis, Mihalis,Pistolis, George. "Formation of a highly-ordered rigid multichromophoric 3D supramolecular network by combining ionic and coordination-driven self-assembly". supporting information. p. 3388 - 3391. Retrieved 2016/02/27.
• 2、 Alberti, Angelo,Benaglia, Massimo. "3,5-Di-tert-butylthiobenzoyltriphenylsilane: a versatile spin trapping agent". . p. 151 - 158. Retrieved 2007/10/02.