5-Oxo-6,6,6-trifluorohexanoic acid

Base Information

• Chemical Name: 5-Oxo-6,6,6-trifluorohexanoic acid
• CAS No.: 184157-09-3
• Molecular Formula: C6H7F3O3
• Molecular Weight: 184.11
• DSSTox Substance ID: DTXSID60444986
• Nikkaji Number: J1.049.622E
• Wikidata: Q82263294
• Mol file: 184157-09-3.mol

Synonyms:5-OXO-6,6,6-TRIFLUOROHEXANOIC ACID;184157-09-3;6,6,6-TRIFLUORO-5-OXOHEXANOIC ACID;MFCD01320174;6,6,6-trifluoro-5-oxo-hexanoic Acid;SCHEMBL23896902;DTXSID60444986;LJXIOTVBBDEEJR-UHFFFAOYSA-N;AKOS006277892;5-OXO-6,6,6-TRIFLUOROHEXANOICACID

Chemical Property of 5-Oxo-6,6,6-trifluorohexanoic acid

Chemical Property:

• Vapor Pressure: 0.008mmHg at 25°C
• Boiling Point: 247.945°C at 760 mmHg
• Flash Point: 103.754°C
• PSA: 54.37000
• Density: 1.357g/cm³
• LogP: 1.37270
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 184.03472857
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

5-Oxo-6,6,6-trifluorohexanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Oxo-6,6,6-trifluorohexanoic acid

There total 2 articles about 5-Oxo-6,6,6-trifluorohexanoic acid 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: 88.0%

ethyl trifluoroacetate, (383-63-1) + Diethyl glutarate (818-38-2) → 6,6,6-trifluoro-5-oxohexanoic acid (184157-09-3)

Guidance literature:

ethyl trifluoroacetate,; Diethyl glutarate; With sodium; In ethanol; at 70 ℃;

With sulfuric acid; at 110 ℃; for 24h;

DOI:10.1039/d1ob01173a

Reference yield: 17.0%

ethyl 6,6,6-trifluoro-5-oxohexanoate (898776-52-8) → 6,6,6-trifluoro-5-oxohexanoic acid (184157-09-3)

Guidance literature:

With sulfuric acid; Reflux; Inert atmosphere;

DOI:10.1002/chem.201605140

Reference yield: 70.0%

(2S)-2-phenylglycinol (20989-17-7) + 6,6,6-trifluoro-5-oxohexanoic acid (184157-09-3) → (3S,8aS)-3-Phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridin-5-one (220453-06-5)

Guidance literature:

With toluene-4-sulfonic acid;

DOI:10.1021/ja983389n

upstream raw materials:

ethyl trifluoroacetate,

Diethyl glutarate

ethyl 6,6,6-trifluoro-5-oxohexanoate

Downstream raw materials:

(3S,8aS)-3-Phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridin-5-one

3-phenyl-8a-trifluoromethyl-5-vinyl-2,3,8,8a-tetrahydro-7H-oxazolo[3,2-a]pyridine

3-phenyl-8a-trifluoromethyl-2,3,8,8a-tetrahydro-7H-oxazolo[3,2-a]pyridine-5-carboxylic acid methyl ester

(3S,5S,8aS)-5-Allyl-3-phenyl-8a-trifluoromethyl-hexahydro-oxazolo[3,2-a]pyridine

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