1,1,1-Trifluoro-2-hexanone

Base Information

• Chemical Name: 1,1,1-Trifluoro-2-hexanone
• CAS No.: 360-34-9
• Molecular Formula: C6H9F3O
• Molecular Weight: 154.132
• Hs Code.: 2914700090
• NSC Number: 42606
• DSSTox Substance ID: DTXSID40285672
• Nikkaji Number: J100.182E
• Wikidata: Q82021134
• Mol file: 360-34-9.mol

Synonyms:1,1,1-Trifluoro-2-hexanone;360-34-9;1,1,1-trifluorohexan-2-one;1,1,1-Trifluoro-hexan-2-one;Butyl trifluoromethyl ketone;NSC42606;2-Hexanone,1,1-trifluoro-;SCHEMBL809819;DTXSID40285672;1,1,1-Trifluoro-2-hexanone #;2-Hexanone, 1,1,1-trifluoro-;NSC-42606;AKOS012260511

Chemical Property of 1,1,1-Trifluoro-2-hexanone

Chemical Property:

• Vapor Pressure: 30.9mmHg at 25°C
• Boiling Point: 104.4°C at 760 mmHg
• Flash Point: 32.8°C
• PSA: 17.07000
• Density: 1.092g/cm³
• LogP: 2.30800
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 154.06054939
• Heavy Atom Count: 10
• Complexity: 117

Purity/Quality:

99% ^*data from raw suppliers

1,1,1-TRIFLUORO-HEXAN-2-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C(F)(F)F

Technology Process of 1,1,1-Trifluoro-2-hexanone

There total 17 articles about 1,1,1-Trifluoro-2-hexanone 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: 98.0%

ethyl trifluoroacetate, (383-63-1) + p-Methoxyvalerophenon (1671-76-7) → 1,1,1-trifluoro-2-hexanone (360-34-9) + ethyl 4-methoxybenzoate (94-30-4)

Guidance literature:

ethyl trifluoroacetate,; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.166667h; Inert atmosphere; Schlenk technique;

p-Methoxyvalerophenon; In tetrahydrofuran; at 0 - 20 ℃; for 3h; Inert atmosphere; Schlenk technique;

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2014.05.017

Reference yield: 97.0%

ethyl trifluoroacetate, (383-63-1) + 1-(4-fluorophenyl)-1-pentanone (709-24-0) → 1,1,1-trifluoro-2-hexanone (360-34-9) + 4-fluorobenzoic acid ethyl ester (451-46-7)

Guidance literature:

ethyl trifluoroacetate,; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.166667h; Inert atmosphere; Schlenk technique;

1-(4-fluorophenyl)-1-pentanone; In tetrahydrofuran; at 0 - 20 ℃; for 3h; Inert atmosphere; Schlenk technique;

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2014.05.017

Reference yield: 97.0%

ethyl trifluoroacetate, (383-63-1) + 1-(naphthalen-1-yl)pentan-1-one (2876-60-0) → 1,1,1-trifluoro-2-hexanone (360-34-9) + ethyl 1-naphthoate (3007-97-4)

Guidance literature:

ethyl trifluoroacetate,; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.166667h; Inert atmosphere; Schlenk technique;

1-(naphthalen-1-yl)pentan-1-one; In tetrahydrofuran; at 0 - 20 ℃; for 4h; Inert atmosphere; Schlenk technique;

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2014.05.017

upstream raw materials:

n-butyllithium

diethyl ether

trifluoroacetic acid

ethyl trifluoroacetate,

Downstream raw materials:

2-chloro-1-phenyl-4-(trifluoromethyl)-4-octanol

1-phenyl-4-(trifluoromethyl)-1-octen-4-ol

2-butyl-5-phenyl-2-(trifluoromethyl)tetrahydrofuran

C₂₁H₃₃F₃N₂O₂S

Refernces

• 1、 Yang, Dongmei,Zhou, Yuhan,Xue, Na,Qu, Jingping. "Synthesis of trifluoromethyl ketones via tandem Claisen condensation and retro-Claisen C-C bond-cleavage reaction". . p. 4171 - 4176. Retrieved 2013/06/05.