2,2,2-Trifluoroethyl butyrate

Base Information

• Chemical Name: 2,2,2-Trifluoroethyl butyrate
• CAS No.: 371-27-7
• Molecular Formula: C6H9 F3 O2
• Molecular Weight: 170.131
• Hs Code.: 29156000
• European Community (EC) Number: 627-716-1
• DSSTox Substance ID: DTXSID00190591
• Nikkaji Number: J474.279F
• Wikidata: Q83062984
• Mol file: 371-27-7.mol

Synonyms:2,2,2-trifluoroethyl butyrate;2-TFB

Chemical Property of 2,2,2-Trifluoroethyl butyrate

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 32.4mmHg at 25°C
• Refractive Index: n20/D 1.347(lit.)
• Boiling Point: 113 °C747 mm Hg(lit.)
• Flash Point: 75 °F
• PSA: 26.30000
• Density: 1.127 g/mL at 25 °C(lit.)
• LogP: 1.89200
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 170.05546401
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,2,2-Trifluoroethyl Butyrate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OCC(F)(F)F

Technology Process of 2,2,2-Trifluoroethyl butyrate

There total 6 articles about 2,2,2-Trifluoroethyl butyrate 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: 90.0%

butanoic acid anhydride (106-31-0) + 2,2,2-trifluoroethanol (75-89-8) → 2,2,2-trifluoroethylbutyrate (371-27-7)

Guidance literature:

With toluene-4-sulfonic acid; Heating;

DOI:10.1139/v94-134

Reference yield: 85.0%

bis(2,2,2-trifluoroethoxy)triphenylphosphorane (67696-25-7) + butyric acid (107-92-6) → 2,2,2-trifluoroethylbutyrate (371-27-7)

Guidance literature:

DOI:10.1021/jo01313a008

Reference yield:

2,2,2-trifluoroethanol (75-89-8) + p-nitrophenyl butyrate (2635-84-9) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 2,2,2-trifluoroethylbutyrate (371-27-7)

Guidance literature:

With phosphate buffer; cetyltrimethylammonim bromide; sodium bromide; at 25 ℃; pH=11.60; Kinetics;

DOI:10.1139/v00-113

upstream raw materials:

2,2,2-trifluoroethanol

butyryl chloride

bis(2,2,2-trifluoroethoxy)triphenylphosphorane

butyric acid

Downstream raw materials:

6''-O-butanoylnaringin

(S)-hept-6-en-2-ol

Butyric acid (R)-1-methyl-hex-5-enyl ester

2-Phenyl-2-hydroxyethyl butyrate

Refernces

• 1、 Lu, Wei,Xie, Kai,Chen, Zhong Xue,Pan, Yi,Zheng, Chun Man. "Preparation and characterization of trifluoroethyl aliphatic carboxylates as co-solvents for the carbonate-based electrolyte of lithium-ion batteries". . p. 110 - 119. Retrieved 2014/05/06.
• 2、 Li, Xiang-Guo,Kanerva, Liisa T.. "Lipases in β-dipeptide synthesis in organic solvents". . p. 5593 - 5596. Retrieved 2007/10/03.