Acetic acid, trifluoro-, 1,1-dimethylpropyl ester

Base Information

• Chemical Name: Acetic acid, trifluoro-, 1,1-dimethylpropyl ester
• CAS No.: 461-73-4
• Molecular Formula: C7H11F3O2
• Molecular Weight: 184.15600
• DSSTox Substance ID: DTXSID90496473
• Nikkaji Number: J570.829J
• Wikidata: Q82345354
• Mol file: 461-73-4.mol

Synonyms:Acetic acid, trifluoro-, 1,1-dimethylpropyl ester;461-73-4;2-methylbutan-2-yl 2,2,2-trifluoroacetate;SCHEMBL12590813;DTXSID90496473;2-Methyl-2-butyl trifluoroacetate;CF3C(O)OC(CH3)2C2H5;1,1-Dimethylpropyl trifluoroacetate;2-Methylbutan-2-yl trifluoroacetate;tert-Pentyl alcohol, trifluoroacetate;2-Butanol, 2-methyl-, trifluoroacetate;Acetic acid, trifluoro-, tert-pentyl ester;Acetic acid, 2,2,2-trifluoro-, 1,1-dimethylpropyl ester

Chemical Property of Acetic acid, trifluoro-, 1,1-dimethylpropyl ester

Chemical Property:

• PSA: 26.30000
• LogP: 2.28050
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 184.07111408
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Acetic acid, trifluoro-, 1,1-dimethylpropyl ester

There total 9 articles about Acetic acid, trifluoro-, 1,1-dimethylpropyl ester 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: 75.0%

neopentyl iodide (15501-33-4) + bis-[(trifluoroacetoxy)iodo]benzene (2712-78-9) → 2-Methyl-2-butyl trifluoroacetate (461-73-4)

Guidance literature:

In dichloromethane; for 10h; Ambient temperature;

DOI:10.1021/jo00224a080

Reference yield: 52.0%

tert-Amyl alcohol (75-85-4) + trifluoroacetic anhydride (407-25-0) → 2-Methyl-2-butyl trifluoroacetate (461-73-4)

Guidance literature:

With pyridine; at 0 ℃; for 120h;

DOI:10.1021/jo00080a025

Reference yield:

tert-Amyl alcohol (75-85-4) + [bis-(trifluoroacetoxy)iodo]benzene → 2-Methyl-2-butyl trifluoroacetate (461-73-4)

Guidance literature:

With triphenylphosphine; In dichloromethane; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1055/s-0036-1589069

upstream raw materials:

trifluoracetyl chloride

tert-Amyl alcohol

2-methyl-but-2-ene

trifluoroacetic acid