4,4,4-Trifluoro-3-(trifluoromethyl)but-2-enal

Base Information

• Chemical Name: 4,4,4-Trifluoro-3-(trifluoromethyl)but-2-enal
• CAS No.: 104291-39-6
• Molecular Formula: C₅H₂F₆O
• Molecular Weight: 192.061
• Hs Code.: 2916199590
• European Community (EC) Number: 815-612-0
• DSSTox Substance ID: DTXSID40546235
• Mol file: 104291-39-6.mol

Synonyms:104291-39-6;4,4,4-Trifluoro-3-(trifluoromethyl)but-2-enal;4,4,4-Trifluoro-3-(trifluoromethyl)crotonal;4,4,4-TRIFLUORO-3-(TRIFLUOROMETHYL)CROTONALDEHYDE;2-Butenal,4,4,4-trifluoro-3-(trifluoromethyl)-;DTXSID40546235;MFCD16619664;AKOS006372345;4,4-bis(trifluoromethyl)-1-oxabuta-1,3-diene;2-Butenal, 4,4,4-trifluoro-3-(trifluoromethyl)-

Chemical Property of 4,4,4-Trifluoro-3-(trifluoromethyl)but-2-enal

Chemical Property:

• Boiling Point: 71℃ (760 Torr)
• PSA: 17.07000
• Density: 1.427±0.06 g/cm3(Predicted)
• LogP: 2.23630
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 192.00098366
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,4,4-Trifluoro-3-(trifluoromethyl)but-2-enal

There total 2 articles about 4,4,4-Trifluoro-3-(trifluoromethyl)but-2-enal 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: 54.0%

(2-oxoethyl)phosphonic acid diethyl ester (1606-75-3) + Hexafluoroacetone (684-16-2) → 4,4,4-Trifluoro-3-(trifluoromethyl)-2-butenal (104291-39-6)

Guidance literature:

With potassium tert-butylate; hydroquinone; In dibutyl ether; at 20 ℃; for 120h;

Reference yield: 22.0%

2,2-bis(trifluoromethyl)-4-fluorooxetane (3440-95-7) → 4,4,4-Trifluoro-3-(trifluoromethyl)-2-butenal (104291-39-6) + 2-(3,3,3-trifluoro-2-trifluoromethyl-1-propenyl)-4-(3,3,3-trifluoro-2-trifluoromethyl-2-hydroxy propyl)-1,3-dioxetane + 2-(3,3,3-trifluoro-2-trifluoromethyl-1-propenyl)-4,4-bis(trifluoromethyl)-1,3-diox-5-ene

Guidance literature:

With sulfuric acid;

DOI:10.1016/S0022-1139(00)83066-3

Reference yield: 98.0%

toluene-4-sulfonic acid hydrazide (1576-35-8) + 4,4,4-Trifluoro-3-(trifluoromethyl)-2-butenal (104291-39-6) → 4,4,4-Trifluoro-4-(4-methylphenylsulfonylhydrazono)-2-(trifluoromethyl)-2-butene

Guidance literature:

In dichloromethane;

upstream raw materials:

2,2-bis(trifluoromethyl)-4-fluorooxetane

(2-oxoethyl)phosphonic acid diethyl ester

Hexafluoroacetone

Downstream raw materials:

2-Methyl-6,6-bis(trifluormethyl)-4-cyclohexencarbaldehyd

6,6-Bis(trifluormethyl)-3-cyclohexencarbaldehyd

4-Hydroxy-4-<6,6-bis(trifluormethyl)-3-cyclohexenyl>-3-butanon