1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol

Base Information

• Chemical Name: 1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol
• CAS No.: 34844-48-9
• Molecular Formula: C6H8F6O2
• Molecular Weight: 226.119
• Hs Code.: 2933399090
• NSC Number: 659256
• DSSTox Substance ID: DTXSID70956328
• Nikkaji Number: J65.575I
• ChEMBL ID: CHEMBL1983253
• Mol file: 34844-48-9.mol

Synonyms:1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol;34844-48-9;1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol;NSC659256;1,1,1-Trifluoro-2-trifluoromethylpentane-2,4-diol;BRN 2244860;2,4-Pentanediol, 1,1,1-trifluoro-2-(trifluoromethyl)-;1,1,1-Trifluoro-2-(trifluoromethyl)-2,4-pentanediol;SCHEMBL878767;C6H8F6O2;CHEMBL1983253;AMY7214;DTXSID70956328;C6-H8-F6-O2;MFCD01709321;AKOS022193588;GS-0005;NSC-659256;NCI60_020917;LS-101671;CS-0451458;FT-0705607;D97807;1,1,1-trifluoro-2 -trifluoromethyl-2,4-pentanediol;5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-ol

Chemical Property of 1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol

Chemical Property:

• Refractive Index: 1.534
• Boiling Point: 190.8 °C at 760 mmHg
• PKA: 9.55±0.29(Predicted)
• Flash Point: 69.2 °C
• PSA: 40.46000
• Density: 1.451 g/cm³
• LogP: 1.61300
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 226.04284847
• Heavy Atom Count: 14
• Complexity: 182

Purity/Quality:

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

1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol

There total 6 articles about 1,1,1-Trifluoro-2-trifluoromethyl-2,4-pentanediol 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: 79.5%

5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one (10487-10-2) → 1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol (34844-48-9)

Guidance literature:

With hydrogen; Ru-carbon; In di-isopropyl ether; at 85 ℃; for 6h; under 4500.45 Torr;

DOI:10.1016/j.jfluchem.2007.03.011

Reference yield: 79.4%

1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol (646-97-9) → 1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol (34844-48-9)

Guidance literature:

1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol; With sulfuric acid; In water; at 0 - 25 ℃; for 2h;

With water; at 90 - 95 ℃; for 2h;

Reference yield: 75.0%

C6H4F6O2 (928822-65-5) → 1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol (34844-48-9)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 10 ℃;

DOI:10.1016/j.jfluchem.2005.11.017

upstream raw materials:

acetaldehyde

1,1-bis(trifluoromethyl)-2-bromoethanol

5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one

1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol

Downstream raw materials:

5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl methacrylate

C₁₄H₁₃F₁₁O₃

5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl 2-fluoroacrylate

Refernces

• 1、 Komata, Takeo,Matsunaga, Kei,Hirotsu, Yoshiki,Akiba, Shinya,Ogura, Katsuyuki. "The cross-aldol reaction of hexafluoroacetone (HFA) with ketones catalyzed by an acid". . p. 902 - 909. Retrieved 2008/03/14.
• 2、 -. "Fluorinated vinyl ethers, copolymers thereof, and use in lithographic photoresist compositions". Page/Page column 12-13. . Retrieved 2008/06/13.