Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester

Base Information

• Chemical Name: Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester
• CAS No.: 220075-01-4
• Molecular Formula: C13H11 F13 O4
• Molecular Weight: 478.207
• DSSTox Substance ID: DTXSID80889133
• Nikkaji Number: J1.026.740D
• Wikidata: Q82868933

Synonyms:220075-01-4;Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester;Propanedioic acid, (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, dimethyl ester;DTXSID80889133;LVYNMXGZSWLMOD-UHFFFAOYSA-N;NS00010985;Dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-propanedioate

Chemical Property of Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester

Chemical Property:

• Vapor Pressure: 0.0196mmHg at 25°C
• Boiling Point: 252.2°C at 760 mmHg
• Flash Point: 103.3°C
• Density: 1.487g/cm³
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 11
• Exact Mass: 478.0449749
• Heavy Atom Count: 30
• Complexity: 625

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OC

Technology Process of Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester

There total 3 articles about Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester 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: 87.0%

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane (2043-57-4,71215-70-8) + malonic acid dimethyl ester (108-59-8) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene (25291-17-2) + 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl)-malonic acid dimethyl ester (220075-01-4)

Guidance literature:

malonic acid dimethyl ester; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.333333h;

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane; In tetrahydrofuran; for 18h; Heating;

DOI:10.1016/S0022-1139(00)00388-2

Reference yield: 75.0%

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane (2043-57-4,71215-70-8) + malonic acid dimethyl ester (108-59-8) → 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl)-malonic acid dimethyl ester (220075-01-4)

Guidance literature:

With 18-crown-6 ether; potassium carbonate; In tetrahydrofuran; at 75 ℃; for 6h;

DOI:10.1016/S0022-1139(98)00235-8

Reference yield: 26.0%

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane (2043-57-4,71215-70-8) + malonic acid dimethyl ester (108-59-8) → C21H14F26O4 (1486448-79-6) + 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl)-malonic acid dimethyl ester (220075-01-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 72h;

DOI:10.1021/acs.orglett.8b02976

upstream raw materials:

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane

malonic acid dimethyl ester

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