Ethyl 4-tert-butylbenzoate

Base Information

• Chemical Name: Ethyl 4-tert-butylbenzoate
• CAS No.: 5406-57-5
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• European Community (EC) Number: 226-465-1
• NSC Number: 7038
• DSSTox Substance ID: DTXSID60968894
• Nikkaji Number: J217.972E
• Wikidata: Q27159828
• Mol file: 5406-57-5.mol

Synonyms:ethyl 4-tert-butylbenzoate;5406-57-5;4-tert-butylbenzoic acid ethyl ester;ethyl 4-(tert-butyl)benzoate;ethyl 4-t-butylbenzoate;Ethyl 4-(1,1-dimethylethyl)benzoate;EINECS 226-465-1;AI3-20682;Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester;NSC7038;SCHEMBL571045;CHEBI:87686;DTXSID60968894;NSC 7038;NSC-7038;MFCD00015152;AKOS008947972;CS-0195834;FT-0619496;E89331;A829938;Q27159828

Chemical Property of Ethyl 4-tert-butylbenzoate

Chemical Property:

• Vapor Pressure: 0.00437mmHg at 25°C
• Boiling Point: 278°Cat760mmHg
• Flash Point: 122.9°C
• PSA: 26.30000
• Density: 0.979g/cm³
• LogP: 3.16080
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

4-tert-Butylbenzoicacidethylester ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-tert-butylbenzoate

There total 19 articles about Ethyl 4-tert-butylbenzoate 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: 99.0%

ethanol (64-17-5) + 4-(1,1-dimethylethyl)benzoic acid (98-73-7) → ethyl 4-tert-butylbenzoate (5406-57-5)

Guidance literature:

With fluorosulfonyl fluoride; N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 20 ℃; for 5h;

DOI:10.1055/s-0039-1690017

Reference yield: 81.0%

Ethyl 4-bromobenzoate (5798-75-4) + tert-butylmagnesium chloride (677-22-5) → ethyl 4-tert-butylbenzoate (5406-57-5)

Guidance literature:

With 1.54H₂O*Cl₂Ni; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate; In tetrahydrofuran; at -10 ℃; for 1.5h; Inert atmosphere;

DOI:10.1021/ja202769t

Reference yield: 80.0%

Ethyl 4-bromobenzoate (5798-75-4) + tert-butylmagnesium chloride (677-22-5) → ethyl 4-tert-butylbenzoate (5406-57-5) + ethyl 4-isobutylbenzoate (134752-80-0)

Guidance literature:

With nickel chloride hydrate; at -10 ℃; for 0.5h;

DOI:10.1016/j.cclet.2018.12.027

upstream raw materials:

ethanol

4-(1,1-dimethylethyl)benzoic acid

benzoic acid ethyl ester

tert-butylmercury iodide

Downstream raw materials:

4-tert-butylbenzoic acid hydrazide

Hydroxy-(4-tert.-butyl-phenyl)-di-m-tolyl-methan

1-[4-(1,1-dimethylethyl)-phenyl]-2-(pyridin-4-yl)ethanone

potassium 4-(tert-butyl)benzohydroxamate