2-Phenylethyl pivalate

Base Information

• Chemical Name: 2-Phenylethyl pivalate
• CAS No.: 67662-96-8
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 2915.39 DERIVATION
• European Community (EC) Number: 266-841-2
• DSSTox Substance ID: DTXSID8070542
• Nikkaji Number: J333.265I
• Wikidata: Q27159539
• Mol file: 67662-96-8.mol

Synonyms:2-Phenylethyl pivalate;Phenethyl pivalate;67662-96-8;Phenylethyl pivalate;Phenylethyl trimethylacetate;2-phenylethyl 2,2-dimethylpropanoate;EINECS 266-841-2;Propanoic acid, 2,2-dimethyl-, 2-phenylethyl ester;AI3-34502;Pivarose;2-Phenylethyl pivalate #;Pivalic acid phenethyl ester;SCHEMBL290872;DTXSID8070542;CHEBI:87336;Pivalic acid, 2-phenylethyl ester;DODECYL/TETRADECYLGLYCIDYLETHER;AKOS017182081;FT-0751876;2,2-Dimethylpropionic acid, 2-phenylethyl ester;Q27159539

Chemical Property of 2-Phenylethyl pivalate

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 0.00484mmHg at 25°C
• Refractive Index: 1.4800 - 1.4820
• Boiling Point: 276.3 °C at 760 mmHg
• Flash Point: 104.2 °C
• PSA: 26.30000
• Density: 0.99 g/cm³
• LogP: 2.81840
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 197

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)OCCC1=CC=CC=C1

Technology Process of 2-Phenylethyl pivalate

There total 9 articles about 2-Phenylethyl 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%

2-phenylethanol (60-12-8) + pivaloyl chloride (3282-30-2) → 2-phenethyl pivalate (67662-96-8)

Guidance literature:

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

DOI:10.1021/jo901374k

Reference yield: 99.0%

2-phenylethanol (60-12-8) + 2,2-dimethylpropanoic anhydride (1538-75-6) → 2-phenethyl pivalate (67662-96-8)

Guidance literature:

zinc(II) perchlorate; at 40 ℃; for 3h;

DOI:10.1002/ejoc.200300458

Reference yield: 91.0%

2-phenylethanol (60-12-8) + Trimethylacetic acid (75-98-9) → 2-phenethyl pivalate (67662-96-8)

Guidance literature:

With pyridine; 2-chloro-1,3-dimethylimidazolinium chloride; In dichloromethane; at 20 ℃; for 20h;

DOI:10.1021/jo990210y

upstream raw materials:

1-phenyl-2-bromoethane

Trimethylacetic acid

2-phenylethanol

pivaloyl chloride

Downstream raw materials:

phenyl ethanol-d1

C₁₃H₂₀O

Trimethylacetic acid

2-phenylethanol

Refernces

• 1、 Takao, Koichiro,Akashi, Shin. "Exploring the catalytic activity of Lewis-acidic uranyl complexes in the nucleophilic acyl substitution of acid anhydrides". . p. 12201 - 12207. Retrieved 2017/03/08.
• 2、 Weng, Shiue-Shien,Chen, Fong-Kuang,Ke, Chih-Shueh. "Direct esterification of carboxylic acids with alcohols catalyzed by Iron(III) acetylacetonate complex". . p. 2615 - 2621. Retrieved 2013/07/26.