benzyl pivalate

Base Information

• Chemical Name: benzyl pivalate
• CAS No.: 2094-69-1
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2915900090
• European Community (EC) Number: 218-251-1
• NSC Number: 409387
• UNII: 6PLV4J9C6P
• DSSTox Substance ID: DTXSID6051853
• Nikkaji Number: J117.445B
• Wikidata: Q81984841
• Mol file: 2094-69-1.mol

Synonyms:Pivalicacid, benzyl ester (8CI); 2,2-Dimethylpropanoic acid phenylmethyl ester; Benzyl2,2-dimethylpropanoate; Benzyl 2,2-dimethylpropionate; Benzyl pivalate; NSC409387

Chemical Property of benzyl pivalate

Chemical Property:

• Vapor Pressure: 0.0245mmHg at 25°C
• Boiling Point: 248.3°Cat760mmHg
• Flash Point: 94.9°C
• PSA: 26.30000
• Density: 1.002g/cm³
• LogP: 2.77590
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)OCC1=CC=CC=C1

Technology Process of benzyl pivalate

There total 58 articles about benzyl pivalate 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: 100.0%

pivaloyl chloride (3282-30-2) + benzyl alcohol (100-51-6,185532-71-2) → benzyl pivalate (2094-69-1)

Guidance literature:

at 20 ℃; for 0.0833333h; Neat (no solvent);

DOI:10.1021/jo901374k

Reference yield: 99.0%

2,2-dimethylpropanoic anhydride (1538-75-6) + benzyl alcohol (100-51-6,185532-71-2) → benzyl pivalate (2094-69-1)

Guidance literature:

With erbium(III) chloride; at 50 ℃; for 2.5h;

DOI:10.1071/CH06346

Reference yield: 99.0%

benzyl alcohol (100-51-6,185532-71-2) + Trimethylacetic acid (75-98-9) → benzyl pivalate (2094-69-1)

Guidance literature:

With diphenylphosphinopolystyrene; diethylazodicarboxylate; In tetrahydrofuran; at 25 ℃; for 4h;

DOI:10.1021/jo00168a058

upstream raw materials:

2,2-dimethyl-propanol-1

neopentyl benzoate

benzyl alcohol

Trimethylacetic acid

Downstream raw materials:

benzyl methyl ether

2-phenylethanol

(2,2-dimethyl-1-propyl)benzene

1,1'-(1,2-ethanediyl)bisbenzene

Refernces

• 1、 Applequist,D.E.,Kaplan,L.. "-". . p. 2194 - 2200. Retrieved 1965.
• 2、 Xiao, Jing,Chen, Tieqiao,Han, Li-Biao. "Nickel-catalyzed direct C-H/C-O cross couplings generating fluorobenzenes and heteroarenes". . p. 812 - 815. Retrieved 2015.
• 3、 Gaspa, Silvia,Raposo, Inês,Pereira, Leonor,Mulas, Gabriele,Ricci, Pier Carlo,Porcheddu, Andrea,De Luca, Lidia. "Visible light-induced transformation of aldehydes to esters, carboxylic anhydrides and amides". supporting information. p. 10711 - 10715. Retrieved 2019/07/15.
• 4、 Tanaka, Shinji,Nakashima, Takuya,Satou,Oono, Hiromi,Kon, Yoshihiro,Tamura, Masanori,Sato, Kazuhiko. "Epoxide as precatalyst for metal-free catalytic transesterification". . p. 2009 - 2013. Retrieved 2019/07/03.