Ethyl 4-pivaloylbenzoate

Base Information

• Chemical Name: Ethyl 4-pivaloylbenzoate
• CAS No.: 62985-52-8
• Molecular Formula: C14H18O3
• Molecular Weight: 234.295
• Hs Code.: 2914509090
• DSSTox Substance ID: DTXSID90476018
• Nikkaji Number: J1.816.285G
• Wikidata: Q82306916

Synonyms:ethyl 4-pivaloylbenzoate;62985-52-8;4'-Carboethoxy-2,2-dimethylpropiophenone;ethyl 4-(2,2-dimethylpropanoyl)benzoate;MFCD03841172;SCHEMBL2249088;DTXSID90476018;POIFTPVXUWQHRA-UHFFFAOYSA-N;AKOS016019953;CS-0361574;A1-08057;4-(2,2-Dimethyl-propionyl)-benzoic acid ethyl ester

Chemical Property of Ethyl 4-pivaloylbenzoate

Chemical Property:

• Vapor Pressure: 7.81E-05mmHg at 25°C
• Boiling Point: 341.9oC at 760 mmHg
• Flash Point: 148.6oC
• PSA: 43.37000
• Density: 1.041g/cm3
• LogP: 3.09210
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 234.125594432
• Heavy Atom Count: 17
• Complexity: 280

Purity/Quality:

97% ^*data from raw suppliers

4'-Carboethoxy-2,2-dimethylpropiophenone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Ethyl 4-pivaloylbenzoate

There total 7 articles about Ethyl 4-pivaloylbenzoate 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: 83.0%

4-iodobenzoic acid ethyl ester (51934-41-9) + pivaloyl chloride (3282-30-2) → ethyl 4-(2,2-dimethylpropanoyl)benzoate (62985-52-8)

Guidance literature:

4-iodobenzoic acid ethyl ester; With lithium dineopentylcuprate; In tetrahydrofuran; at -30 ℃; for 2h;

pivaloyl chloride; In tetrahydrofuran; at 20 ℃;

DOI:10.1002/1521-3773(20020902)41:17<3263::AID-ANIE3263>3.0.CO;2-8

Reference yield: 76.0%

Ethyl 4-bromobenzoate (5798-75-4) + pivaloyl chloride (3282-30-2) → ethyl 4-(2,2-dimethylpropanoyl)benzoate (62985-52-8)

Guidance literature:

Ethyl 4-bromobenzoate; With diisobutylaluminium hydride; magnesium; lithium chloride; zinc(II) chloride; In tetrahydrofuran; at 25 ℃; for 3h;

pivaloyl chloride; With copper(l) cyanide; lithium chloride; In tetrahydrofuran; at 25 ℃; for 0.5h;

DOI:10.1002/anie.200801968

Reference yield: 68.0%

4-iodobenzoic acid ethyl ester (51934-41-9) + pivalaldehyde (630-19-3) → ethyl 4-(2,2-dimethylpropanoyl)benzoate (62985-52-8)

Guidance literature:

4-iodobenzoic acid ethyl ester; With TurboGrignard; In tetrahydrofuran; at -15 ℃; for 1h;

pivalaldehyde; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

With 1,3-Diiodo-5,5-dimethyl-2,4-imidazolidinedione; potassium carbonate; In tetrahydrofuran; tert-butyl alcohol; for 20h; Reflux; Darkness;

DOI:10.1016/j.tet.2012.05.059

upstream raw materials:

4-iodobenzoic acid ethyl ester

pivaloyl chloride

4-pivaloyl-benzoic acid

Ethyl 4-bromobenzoate

Downstream raw materials:

4-pivaloyl-benzoic acid

sodium 4-(2,2-dimethylpropanoyl)benzoate

4-{1-[4-(benzyloxy)phenyl]-1-hydroxy-2,2-dimethylpropyl} benzoic acid

methyl 4-{1-[4-(benzyloxy)phenyl]-1-hydroxy-2,2-dimethylpropyl} benzoate

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