Ethyl 5,5,5-trifluoro-4-oxopentanoate

Base Information

• Chemical Name: Ethyl 5,5,5-trifluoro-4-oxopentanoate
• CAS No.: 70961-05-6
• Molecular Formula: C7H9F3O3
• Molecular Weight: 198.142
• Hs Code.: 2918199890
• European Community (EC) Number: 838-303-2
• DSSTox Substance ID: DTXSID60538793
• Mol file: 70961-05-6.mol

Synonyms:Ethyl 5,5,5-trifluoro-4-oxopentanoate;70961-05-6;5,5,5-TRIFLUORO-4-OXO-PENTANOIC ACID ETHYL ESTER;MFCD12828184;Pentanoic acid, 5,5,5-trifluoro-4-oxo-, ethyl ester;Ethyl5,5,5-trifluoro-4-oxopentanoate;SCHEMBL3603910;AMY4091;DTXSID60538793;AKOS015949484;CS-W001623;SB11193;DS-13988;Ethyl 5,5,5-trifluoro-4-oxo-pentanoate;SY025687;4-trifluoromethyl-4-oxobutyric acid ethyl ester;EN300-253948;O11799;A852325;J-521074;Ethyl 5 pound not5 pound not5-Trifluoro-4-oxopentanoate

Chemical Property of Ethyl 5,5,5-trifluoro-4-oxopentanoate

Chemical Property:

• Boiling Point: 185℃
• Flash Point: 64℃
• PSA: 43.37000
• Density: 1.230
• LogP: 1.46110
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 198.05037863
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5,5,5-trifluoro-4-oxopentanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 5,5,5-trifluoro-4-oxopentanoate

There total 6 articles about Ethyl 5,5,5-trifluoro-4-oxopentanoate 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: 82.0%

3-[5-Hydroxy-5-methyl-4-(2-methylsulfanyl-ethyl)-2-trifluoromethyl-2,5-dihydro-oxazol-2-yl]-propionic acid ethyl ester (87341-24-0) → 4-trifluoromethyl-4-oxobutyric acid ethyl ester (70961-05-6) + 5-methylsulfanyl-pentane-2,3-dione (54527-36-5)

Guidance literature:

With formic acid; at 25 ℃; for 12h;

DOI:10.1016/S0040-4039(00)81929-2

Reference yield: 62.0%

ethyl 5,5,5-trifluoro-4-oxo-3-ethoxycarbonyl-pentanoate (94633-25-7) → 4-trifluoromethyl-4-oxobutyric acid ethyl ester (70961-05-6)

Guidance literature:

With boric acid; at 170 ℃; for 3h; Heating;

Reference yield: 59.0%

ethyl trifluoroacetate, (383-63-1) + succinic acid diethyl ester (123-25-1) → 4-trifluoromethyl-4-oxobutyric acid ethyl ester (70961-05-6)

Guidance literature:

ethyl trifluoroacetate,; succinic acid diethyl ester; With sodium hydride; In neat (no solvent);

With boric acid; at 180 ℃; for 6h;

DOI:10.1039/d1ob01173a

upstream raw materials:

ethyl 5,5,5-trifluoro-4-oxo-3-ethoxycarbonyl-pentanoate

3-[5-Hydroxy-5-methyl-4-(2-methylsulfanyl-ethyl)-2-trifluoromethyl-2,5-dihydro-oxazol-2-yl]-propionic acid ethyl ester

succinic acid diethyl ester

1,1,1-trifluoro-2-propanone

Downstream raw materials:

7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one

2-p-tolyl-6-(trifluoromethyl)-4,5-dihydropyridazin-3(2H)-one

ethyl 4-(2-(2,4-dinitrophenyl)hydrazono)-5,5,5-trifluoropentanoate

5,5,5-Trifluor-pentandiol-(1,4)-bis-<3,5-dinitro-benzoat>