1,1,1-Trifluoro-3,4-dimethylpent-3-en-2-one

Base Information

• Chemical Name: 1,1,1-Trifluoro-3,4-dimethylpent-3-en-2-one
• CAS No.: 163882-69-7
• Molecular Formula: C₇H₉F₃O
• Molecular Weight: 166.143
• DSSTox Substance ID: DTXSID801260962
• Mol file: 163882-69-7.mol

Synonyms:163882-69-7;1,1,1-trifluoro-3,4-dimethylpent-3-en-2-one;3-Penten-2-one, 1,1,1-trifluoro-3,4-dimethyl-;DTXSID801260962;1,1,1-Trifluoro-3,4-dimethyl-3-penten-2-one;InChI=1/C7H9F3O/c1-4(2)5(3)6(11)7(8,9)10/h1-3H

Chemical Property of 1,1,1-Trifluoro-3,4-dimethylpent-3-en-2-one

Chemical Property:

• Boiling Point: 100.9±40.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.101±0.06 g/cm3(Predicted)
• LogP: 2.47410
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.06054939
• Heavy Atom Count: 11
• Complexity: 196

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1,1,1-Trifluoro-3,4-dimethylpent-3-en-2-one

There total 2 articles about 1,1,1-Trifluoro-3,4-dimethylpent-3-en-2-one 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:

2-methyl-but-2-ene (513-35-9) + trifluoroacetic anhydride (407-25-0) → 1,1,1-trifluoro-3,4-dimethylpent-3-en-2-one (163882-69-7)

Guidance literature:

With dimethylsulfide; boron trifluoride; toluene-4-sulfonic acid; Yield given. Multistep reaction; 1.) methylene chloride, -20 deg C to 0 deg C, 2.) reflux, 10 h;

Reference yield:

2-methyl-but-2-ene (513-35-9) + trifluoroacetic anhydride (407-25-0) → 1,1,1-trifluoro-3,4-dimethylpent-3-en-2-one (163882-69-7) + 1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one (163882-70-0)

Guidance literature:

With boron dimethyl-trifluoro sulphide; In dichloromethane; at 0 ℃; for 0.25h; Yield given. Yields of byproduct given;

DOI:10.1016/S0040-4020(01)85712-4

upstream raw materials:

2-methyl-but-2-ene

trifluoroacetic anhydride