Methyl 2,2-difluorohexanoate

Base Information

• Chemical Name: Methyl 2,2-difluorohexanoate
• CAS No.: 50889-47-9
• Molecular Formula: C₇H₁₂F₂O₂
• Molecular Weight: 166.168
• Hs Code.: 2916199590
• DSSTox Substance ID: DTXSID50444632
• Nikkaji Number: J721.336K
• Wikidata: Q72490110
• Mol file: 50889-47-9.mol

Synonyms:Methyl 2,2-difluorohexanoate;50889-47-9;2,2-DIFLUOROHEXANOIC ACID METHYL ESTER;METHYL2,2-DIFLUOROHEXANOATE;SCHEMBL10970451;DTXSID50444632;IFDDCHNVOYMLOZ-UHFFFAOYSA-N;AMY37058;MFCD11113321;AKOS005063327;CS-0069502;FT-0646274;A871433;J-521883

Chemical Property of Methyl 2,2-difluorohexanoate

Chemical Property:

• Vapor Pressure: 4.172mmHg at 25°C
• Refractive Index: 1.378
• Boiling Point: 148.686 °C at 760 mmHg
• Flash Point: 43.24 °C
• PSA: 26.30000
• Density: 1.048 g/cm³
• LogP: 1.98490
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 166.08053595
• Heavy Atom Count: 11
• Complexity: 134

Purity/Quality:

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

Methyl 2,2-difluorohexanoate 97.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 2,2-difluorohexanoate

There total 2 articles about Methyl 2,2-difluorohexanoate 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: 67.0%

α-keto methyl hexanoate (6395-83-1) → methyl 2,2-difluorohexanoate (50889-47-9)

Guidance literature:

With diethylamino-sulfur trifluoride; -15 to 25 deg C;

DOI:10.1021/jo951782v

Reference yield:

2-Oxo-3-propyl-succinic acid dimethyl ester → methyl 2,2-difluorohexanoate (50889-47-9)

Guidance literature:

Multi-step reaction with 2 steps

1: conc. HCl / acetic acid / 6 h / Heating

2: (diethylamino)sulfur trifluoride / CH₂Cl₂ / Ambient temperature

With hydrogenchloride; diethylamino-sulfur trifluoride; In dichloromethane; acetic acid;

DOI:10.1021/jo960367f

upstream raw materials:

α-keto methyl hexanoate

Refernces

• 1、 Avila, David V.,Ingold,Lusztyk,Dolbier Jr.,Pan. "Absolute rate constants for radical additions to alkenes in solution. The synergistic effect of perfluorination on the reactivities of n-alkyl radicals". . p. 2027 - 2030. Retrieved 1996.