Ethyl 4,4-difluoropentanoate

Base Information

• Chemical Name: Ethyl 4,4-difluoropentanoate
• CAS No.: 659-72-3
• Molecular Formula: C₇H₁₂F₂O₂
• Molecular Weight: 166.168
• Hs Code.: 2915600000
• European Community (EC) Number: 632-621-3
• DSSTox Substance ID: DTXSID10507196
• Wikidata: Q82363277
• Mol file: 659-72-3.mol

Synonyms:Ethyl 4,4-difluoropentanoate;659-72-3;Ethyl 4,4-Difluorovalerate;Ethyl4,4-difluoropentanoate;SCHEMBL15270397;AMY7145;DTXSID10507196;BMPDDDGLNXKZFD-UHFFFAOYSA-N;MFCD15144890;AT34130;Ethyl 4,4-difluorovalerate, >=95.0%;CS-0454592;FT-0702327;EN300-224769;Ethyl 4,4-Difluorovalerate, stabilized over potassium carbonate;ETHYL 4,4-DIFLUOROPENTANOATE (STABILIZED OVER POTASSIUM CARBONATE)

Chemical Property of Ethyl 4,4-difluoropentanoate

Chemical Property:

• Boiling Point: 70-72 °C(Press: 27 Torr)
• Flash Point: 55°C
• PSA: 26.30000
• Density: 1.1012
• LogP: 1.98490
• XLogP3: 1.8
• 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:

99% ^*data from raw suppliers

ethyl4,4-difluoropentanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1906601
• Hazard Codes: Xn
• Statements: 10-18-20/22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC(C)(F)F

Technology Process of Ethyl 4,4-difluoropentanoate

There total 2 articles about Ethyl 4,4-difluoropentanoate 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: 76.0%

4-oxopentanoic acid ethyl ester (539-88-8) → ethyl 4,4-difluoropentanoate (659-72-3)

Guidance literature:

With sulfur tetrafluoride; In hydrogen fluoride; at 20 ℃; for 12h; steel autoclave;

Reference yield:

→ ethyl 4,4-difluoropentanoate (659-72-3)

Guidance literature:

CH3COCH2CH2COOC2H5, BF3/MoF6;

DOI:10.1016/S0040-4020(01)98258-4

Reference yield: 93.0%

ethyl 4,4-difluoropentanoate (659-72-3) → 4,4-difluoropentanoic acid (125110-82-9)

Guidance literature:

With sodium hydroxide; for 1.5h; Heating;

upstream raw materials:

4-oxopentanoic acid ethyl ester

Downstream raw materials:

4,4-difluoropentanoic acid

(-)-(S)-4,4-difluoronorvaline

(4R)-3-(4,4-difluoro-1-oxopentyl)-4-(phenylmethyl)-2-oxazolidinone

(2R,4R)-3-(2-bromo-4,4-difluoro-1-oxopentyl)-4-(phenylmethyl)-2-oxazolidinone