Methyl 7,7,7-trifluoro-6-oxoheptanoate

Base Information

• Chemical Name: Methyl 7,7,7-trifluoro-6-oxoheptanoate
• CAS No.: 141023-00-9
• Molecular Formula: C8H11F3O3
• Molecular Weight: 212.169
• DSSTox Substance ID: DTXSID20570093
• Nikkaji Number: J2.716.347E
• Wikidata: Q82457432
• Mol file: 141023-00-9.mol

Synonyms:methyl 7,7,7-trifluoro-6-oxoheptanoate;141023-00-9;Methyl7,7,7-trifluoro-6-oxoheptanoate;DTXSID20570093;RCVNOYFOKLEMRY-UHFFFAOYSA-N;EN300-345102;7,7,7-trifluoro-6-oxo-heptanoic acid methyl ester

Chemical Property of Methyl 7,7,7-trifluoro-6-oxoheptanoate

Chemical Property:

• PSA: 43.37000
• LogP: 1.85120
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 212.06602869
• Heavy Atom Count: 14
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

METHYL-7,7,7-TRIFLUORO-6-OXOHEPTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 7,7,7-trifluoro-6-oxoheptanoate

There total 8 articles about Methyl 7,7,7-trifluoro-6-oxoheptanoate 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: 90.0%

ethyl trifluoroacetate, (383-63-1) + 6-oxo-6-phenyl-hexanoic acid methyl ester (21876-11-9) → benzoic acid ethyl ester (93-89-0,99341-95-4) + methyl 7,7,7-trifluoro-6-one-heptanoate (141023-00-9)

Guidance literature:

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

6-oxo-6-phenyl-hexanoic acid methyl ester; In tetrahydrofuran; at 0 ℃; for 5h; Inert atmosphere; Schlenk technique; Reflux;

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

DOI:10.1016/j.tet.2014.05.017

Reference yield: 70.0%

methyl 7,7,7-trifluoro-6-one-heptanoate (141023-00-9) → 7,7,7-trifluoro-6-oxoheptanoic acid (141023-00-9)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 8h; Inert atmosphere;

DOI:10.1002/chem.201605140

Reference yield: 54.0%

methyl adipoyl chloride (35444-44-1) + trifluoroacetic anhydride (407-25-0) → methyl 7,7,7-trifluoro-6-one-heptanoate (141023-00-9)

Guidance literature:

With pyridine; In dichloromethane; at 0 ℃; for 2h;

DOI:10.1016/S0040-4039(00)91602-2

upstream raw materials:

methyl adipoyl chloride

trifluoroacetic anhydride

C₁₀H₁₃F₃O₅

ethyl trifluoroacetate,

Downstream raw materials:

8-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-diazocin-3(2H)-one

methyl 7,7,7-trifluoro-6-hydrazonoheptanoate

methyl 7,7,7-trifluoro-6-(phenylimino)heptanoate

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