(S)-1,1,1-Trifluorooctan-2-ol

Base Information

• Chemical Name: (S)-1,1,1-Trifluorooctan-2-ol
• CAS No.: 129443-08-9
• Molecular Formula: C8H15 F3 O
• Molecular Weight: 184.2
• Hs Code.: 2905190098
• DSSTox Substance ID: DTXSID80426466
• Nikkaji Number: J490.710H
• Wikidata: Q82239377
• Mol file: 129443-08-9.mol

Synonyms:(S)-1,1,1-Trifluorooctan-2-ol;129443-08-9;(2S)-1,1,1-trifluorooctan-2-ol;(S)-(-)-1,1,1-Trifluorooctan-2-ol;(S)-(-)-1,1,1-Trifluoro-2-octanol;C8H15F3O;(S)-1-Trifluoromethylheptanol;SCHEMBL7794969;DTXSID80426466;INAIBHXNHIEDAM-ZETCQYMHSA-N;(s)-1,1,1-trifluoro-2-octanol;(S)-1-Trifluoromethyl-1-heptanol;MFCD06799352;(+)-1-(Trifluoromethyl)-1-heptanol;AKOS006337401;(R,S)-1,1,1-Trifluoro-octan-2-ol;(S)-(-)-1,1,1-Trifluoro-2-octanol, 97%;A805941;J-005679;(S)-(-)-1,1,1-Trifluorooctan-2-ol (>98% ee)

Chemical Property of (S)-1,1,1-Trifluorooctan-2-ol

Chemical Property:

• Vapor Pressure: 0.13mmHg at 25°C
• Refractive Index: 1.385
• Boiling Point: 192.4°Cat760mmHg
• PKA: 12.67±0.20(Predicted)
• Flash Point: 88.6°C
• PSA: 20.23000
• Density: 1.053g/cm³
• LogP: 2.88000
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 184.10749958
• Heavy Atom Count: 12
• Complexity: 111

Purity/Quality:

98%min ^*data from raw suppliers

(S)-(-)-1,1,1-Trifluorooctan-2-ol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C(F)(F)F)O
• Isomeric SMILES: CCCCCC[C@@H](C(F)(F)F)O

Technology Process of (S)-1,1,1-Trifluorooctan-2-ol

There total 12 articles about (S)-1,1,1-Trifluorooctan-2-ol 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: 93.0%

S-(-)-1,1,1-trifluoro-3-octyn-2-ol (108535-41-7) → (S)-(-)-1,1,1-trifluoro-2-octanol (129443-08-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In tetrahydrofuran;

DOI:10.1016/0957-4166(94)80057-X

Reference yield: 44.0%

Phenyl-acetic acid (S)-1-trifluoromethyl-heptyl ester → (S)-(-)-1,1,1-trifluoro-2-octanol (129443-08-9)

Guidance literature:

at 40 - 41 ℃; for 5h; cellulase, pH 7.3;

DOI:10.1021/ja00006a032

Reference yield:

Phenyl-acetic acid 1-trifluoromethyl-heptyl ester → (S)-(-)-1,1,1-trifluoro-2-octanol (129443-08-9) + Phenyl-acetic acid (R)-1-trifluoromethyl-heptyl ester

Guidance literature:

With disodium hydrogenphosphate; potassium dihydrogenphosphate; (-) hapten 8; at 25 - 27 ℃; for 15h; Yield given; pH 7.3;

DOI:10.1021/ja00006a032

upstream raw materials:

1,1,1-trifluoro-2-octanone

S-(-)-1,1,1-trifluoro-3-octyn-2-ol

1,1,1-trifluoro-2,3-epoxypropane

n-pentylmagnesium bromide

Downstream raw materials:

1,1,1-trifluoro-2-octyl 4-benzyloxybenzoate

(S)-(-)-1-(trifluoromethyl)heptyl p-hydroxybenzoate

(R)-(+)-4-hydroxybenzoic acid 1-trifluoromethylheptyl ester

Refernces

• 1、 Wu, Zhuofu,Li, Wenzhao,Wang, Zhi,Qin, Ling,Liu, Yunling,Huo, Qisheng,Li, Zhengqiang. "Resolution of 1,1,1-trifluoro-2-octanol by Pseudomonas sp. lipase encapsulated in aggregated silica nanoparticles". . p. 6103 - 6109. Retrieved 2014.
• 2、 Matsuda, Tomoko,Harada, Tadao,Nakajima, Nobuyoshi,Itoh, Toshiyuki,Nakamura, Kaoru. "Two Classes of Enzymes of Opposite Stereochemistry in an Organism: One for Fluorinated and Another for Nonfluorinated Substrates". . p. 157 - 163. Retrieved 2007/10/03.