Ethyl 2,2-dimethyl-3-phenylpropanoate

Base Information

• Chemical Name: Ethyl 2,2-dimethyl-3-phenylpropanoate
• CAS No.: 94800-92-7
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90405540
• Nikkaji Number: J510.610I
• Wikidata: Q82210140
• Mol file: 94800-92-7.mol

Synonyms:ethyl 2,2-dimethyl-3-phenylpropanoate;94800-92-7;ETHYL 2,2-DIMETHYL-3-PHENYLPROPIONATE;Ethyl2,2-dimethyl-3-phenylpropanoate;ETHYL2,2-DIMETHYL-3-PHENYLPROPIONATE;SCHEMBL1492859;DTXSID90405540;XJJKGOJHTCRWNX-UHFFFAOYSA-N;AKOS015998877;FT-0668240

Chemical Property of Ethyl 2,2-dimethyl-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 0.00659mmHg at 25°C
• Refractive Index: 1.494
• Boiling Point: 271.1°C at 760 mmHg
• Flash Point: 100.7°C
• PSA: 26.30000
• Density: 0.99g/cm³
• LogP: 2.81840
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

95% ^*data from raw suppliers

Ethyl2,2-Dimethyl-3-phenylpropionate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C)(C)CC1=CC=CC=C1
• Uses: Ethyl 2,2-Dimethyl-3-phenylpropionate (cas# 94800-92-7) is a compound useful in organic synthesis.

Technology Process of Ethyl 2,2-dimethyl-3-phenylpropanoate

There total 15 articles about Ethyl 2,2-dimethyl-3-phenylpropanoate 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: 94.0%

ethanol (64-17-5) + 2,2-dimethyl-3-phenyl-N-(2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)butanamide (1257521-29-1) → ethyl 2,2-dimethyl-3-phenylpropionate (94800-92-7)

Guidance literature:

With glycidyl methyl ether; potassium acetate; at 90 ℃; for 35h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.7b02841

Reference yield: 94.0%

→ ethyl 2,2-dimethyl-3-phenylpropionate (94800-92-7)

Guidance literature:

With glycidyl methyl ether; potassium acetate; In water; at 90 ℃; for 35h; Schlenk technique;

Reference yield: 91.0%

2,2-diethoxypropane (126-84-1) + 2,2-dimethyl-3-phenylpropionohydroxamic acid (443682-78-8) → ethyl 2,2-dimethyl-3-phenylpropionate (94800-92-7) + 5,5-dimethyl-3-(1,1-dimethyl-2-phenylethyl)-1,4,2-dioxazole

Guidance literature:

With camphor-10-sulfonic acid; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1021/jo0256890

upstream raw materials:

ethyl 2,2-dimethyl-3-oxo-3-phenylpropionate

3-bromo-2,2-dimethyl-3-phenyl-propionic acid ethyl ester

triphenylmethyl sodium

Ethyl isobutyrate

Downstream raw materials:

2,2-dimethyl-3-phenylpropanoic acid

2,2-dimethyl-3-phenyl-1-propanol

1-(2-methyl-1-phenylpropan-2-yl)-3-(4-(2-methylpyridin-4-yl)phenyl)urea

2,2-dimethyl-3-phenylpropanoyl azide

Refernces

• 1、 Palao, Eduardo,López, Enol,Torres-Moya, Iván,De La Hoz, Antonio,Díaz-Ortiz, ángel,Alcázar, Jesús. "Formation of quaternary carbons through cobalt-catalyzed C(sp3)-C(sp3) Negishi cross-coupling". supporting information. p. 8210 - 8213. Retrieved 2020/08/17.
• 2、 -. "Method for amide alcoholysis". Paragraph 0049; 0040; 0051; 0122; 0123; 0124; 0146-0149. . Retrieved 2017/12/28.