Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

Base Information

• Chemical Name: Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
• CAS No.: 17327-34-3
• Molecular Formula: C₇H₈F₆O₂
• Molecular Weight: 238.13
• Hs Code.: 2915900090
• European Community (EC) Number: 814-182-1
• DSSTox Substance ID: DTXSID10371935
• Nikkaji Number: J495.866G
• Wikidata: Q82159484
• Mol file: 17327-34-3.mol

Synonyms:17327-34-3;ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate;Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butyrate;Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)-butyrate;Ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butyrate;SCHEMBL5178113;DTXSID10371935;YFOXNPBIIPXUCG-UHFFFAOYSA-N;BBL101362;MFCD00236608;STL555158;AKOS005258759;Ethyl (2H-perfluoroprop-2-yl)acetate;MS-20204;CS-0448268;FT-0637531;F14076;A811502;ethyl4,4,4-trifluoro-3-(trifluoromethyl)butanoate;Ethyl4,4,4-trifluoro-3-(trifluoromethyl)butyrate;Ethyl 4,4,4-trifluoro-3-(trifluoromethyl) butyrate;J-010893;ethyl 4,4,4-tris(fluoranyl)-3-(trifluoromethyl)butanoate;3-(Trifluoromethyl)-4,4,4-trifluorobutanoic acid ethyl ester;4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid ethyl ester;Butanoic acid, 4,4,4-trifluoro-3-(trifluoromethyl)-, ethyl ester

Chemical Property of Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

Chemical Property:

• Vapor Pressure: 39.1mmHg at 25°C
• Refractive Index: 1.332
• Boiling Point: 99°Cat760mmHg
• Flash Point: 14.4°C
• PSA: 26.30000
• Density: 1.317g/cm³
• LogP: 2.68040
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 238.04284847
• Heavy Atom Count: 15
• Complexity: 205

Purity/Quality:

99.90% ^*data from raw suppliers

Ethyl4,4,4-Trifluoro-3-(trifluoromethyl)butyrate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

There total 8 articles about Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate 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:

(4,4,4)-trifluoro-3-(trifluoromethyl)but-2-enoic acid (1763-28-6) → ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butyrate (17327-34-3)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd-C / ethanol

2: H₂SO₄

With sulfuric acid; hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/jm00307a030

Reference yield:

ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate (1513-60-6) → ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butyrate (17327-34-3)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1021/jm00035a008

Reference yield:

ethanol (64-17-5) + 4,4,4-trifluoro-3-(trifluoromethyl)butyric acid (17327-33-2) → ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butyrate (17327-34-3)

Guidance literature:

With sulfuric acid;

DOI:10.1021/jm00307a030

upstream raw materials:

ethanol

4,4,4-trifluoro-3-(trifluoromethyl)butyric acid

4,4,4-trifluoro-2,3-bis-trifluoromethyl-butyric acid

4,4-Difluoro-2,3-bis-trifluoromethyl-but-3-enoic acid ethyl ester

Downstream raw materials:

4,4,4-Trifluoro-3-(trifluoromethyl)butan-1-ol

3-Methoxy-4-[1-methyl-5-(4,4,4-trifluoro-3-trifluoromethyl-butylcarbamoyl)-1H-indol-3-ylmethyl]-benzoic acid

3-Methoxy-4-[1-methyl-5-(4,4,4-trifluoro-3-trifluoromethyl-butylcarbamoyl)-1H-indol-3-ylmethyl]-benzoic acid methyl ester

Refernces

• 1、 Jacobs, Robert T.,Bernstein, Peter R.,Cronk, Laura A.,Vacek, Edward P.,Newcomb, Lisa F.,et al.. "Synthesis, Structure-Activity Relationships, and Pharmacological Evaluation of a Series of Fluorinated 3-Benzyl-5-indolecarboxamides: Identification of 4--1-methylindol-3-yl>methyl>-3-methoxy-N-benzamide, ...". . p. 1282 - 1297. Retrieved 2007/10/02.
• 2、 Lazar,Sheppard. "Fluorinated analogs of leucine, methionine, and valine.". . p. 138 - 140. Retrieved 2007/10/05.