Tert-butyl 4-acetylbenzoate

Base Information

• Chemical Name: Tert-butyl 4-acetylbenzoate
• CAS No.: 105580-41-4
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• European Community (EC) Number: 851-709-4
• DSSTox Substance ID: DTXSID60551129
• Wikidata: Q82430645
• Mol file: 105580-41-4.mol

Synonyms:tert-butyl 4-acetylbenzoate;105580-41-4;4-Acetyl-benzoic acid tert-butyl ester;MFCD17676586;4-acetylbenzoic acid tert-butyl ester;tert-Butyl4-acetylbenzoate;t-butyl 4-acetylbenzoate;Benzoic acid, 4-acetyl-, 1,1-dimethylethyl ester;SCHEMBL4517212;DTXSID60551129;QXQXBZLXIAUIBG-UHFFFAOYSA-N;AKOS015890896;CS-W023005;DS-2865;SY114265;A25999

Chemical Property of Tert-butyl 4-acetylbenzoate

Chemical Property:

• Vapor Pressure: 0.000212mmHg at 25°C
• Melting Point: 56.5-57.5 °C
• Boiling Point: 326.7oC at 760 mmHg
• Flash Point: 142oC
• PSA: 43.37000
• Density: 1.056g/cm3
• LogP: 2.84450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 267

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl4-Acetylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Tert-butyl 4-acetylbenzoate

There total 8 articles about Tert-butyl 4-acetylbenzoate 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-acetyl-benzoic acid (586-89-0) + 2-tert-butoxypyridine (83766-88-5) → 4-acetylbenzoic acid tert-butyl ester (105580-41-4)

Guidance literature:

With boron trifluoride diethyl etherate; In toluene; at 20 ℃; for 0.5h;

DOI:10.1016/j.tet.2018.05.050

Reference yield: 89.0%

tert-butyl rac-4-(1-hydroxyethyl)benzoate → 4-acetylbenzoic acid tert-butyl ester (105580-41-4)

Guidance literature:

tert-butyl rac-4-(1-hydroxyethyl)benzoate; With dimethyl sulfoxide; In dichloromethane; at -78 ℃; for 0.5h; Inert atmosphere;

With triethylamine; In dichloromethane; at -78 ℃; for 0.333333h; Inert atmosphere;

DOI:10.1021/jo501289v

Reference yield: 80.1%

4-acetyl-benzoic acid (586-89-0) + tert-butyl alcohol (75-65-0) → 4-acetylbenzoic acid tert-butyl ester (105580-41-4)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 16h;

upstream raw materials:

oxalyl dichloride

4-acetyl-benzoic acid

4-acetylbenzoyl chloride

tert-butyl alcohol

Downstream raw materials:

ethyl 5-<4-(tert-butoxycarbonyl)phenyl>-5-hydroxy-2-hexenoate

tert-butyl 4-<3-(2-cyano-3-methoxy-2-cyclopentyl)-1-methylpropyl>benzoate

4-<3-(2,4-diamino-6,7-dihydro-5H-cyclopentapyrimidin-5-yl)-1-methylpropyl>benzoic acid

tert-butyl 4-<3-(2,4-diamino-6,7-dihydro-5H-cyclopentapyrimidin-5-yl)-1-methylpropyl>benzoate