Diethyl butylmethylmalonate

Base Information

• Chemical Name: Diethyl butylmethylmalonate
• CAS No.: 55114-29-9
• Molecular Formula: C12H22 O4
• Molecular Weight: 230.304
• Hs Code.: 2917190090
• European Community (EC) Number: 633-381-2
• NSC Number: 71210
• DSSTox Substance ID: DTXSID80203638
• Nikkaji Number: J127.760J
• Wikidata: Q83077039
• Mol file: 55114-29-9.mol

Synonyms:Diethyl 2-butyl-2-methylmalonate;55114-29-9;DIETHYL BUTYLMETHYLMALONATE;diethyl 2-butyl-2-methylpropanedioate;NCIOpen2_004721;SCHEMBL7508728;Diethyl2-butyl-2-methylmalonate;DTXSID80203638;NSC71210;Butylmethylmalonic acid diethyl ester;Diethyl 2-butyl-2-methylmalonate #;NSC 71210;NSC-71210;AKOS022190135;Malonic acid, butylmethyl-, diethyl ester;CS-0365095;FT-0624767

Chemical Property of Diethyl butylmethylmalonate

Chemical Property:

• Vapor Pressure: 0.0245mmHg at 25°C
• Boiling Point: 118-119°C 9mm
• Flash Point: 107.1°C
• PSA: 52.60000
• Density: 0,968 g/cm3
• LogP: 2.30910
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 217

Purity/Quality:

98%min ^*data from raw suppliers

1-METHYLBUTYLMALONIC ACID DIETHYLESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(C)(C(=O)OCC)C(=O)OCC

Technology Process of Diethyl butylmethylmalonate

There total 8 articles about Diethyl butylmethylmalonate 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: 59.0%

diethyl butylmalonate (133-08-4) + methyl iodide (74-88-4) → butylmethylpropanedioic acid diethyl ester (55114-29-9)

Guidance literature:

diethyl butylmalonate; With ethanol; sodium;

methyl iodide; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1021/jm9904147

Reference yield:

diethyl (pentachlorobutadienyl)methylmalonate (77958-43-1) → butylmethylpropanedioic acid diethyl ester (55114-29-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; triethylamine;

DOI:10.1021/ja00324a025

Reference yield:

1-bromo-butane (109-65-9) + Diethyl methylmalonate (609-08-5) → butylmethylpropanedioic acid diethyl ester (55114-29-9)

Guidance literature:

Diethyl methylmalonate; With sodium; In ethanol; Heating;

1-bromo-butane; In ethanol; Heating;

DOI:10.1023/A:1016289902732

upstream raw materials:

1-iodo-butane

sodium diethyl methylmalonate

1-butylene

sodium diethyl methylmalonate

Downstream raw materials:

1-benzyl-4-butyl-4-methylpyrazolidine-3,5-dione

Toluene-4-sulfonic acid 2-methyl-hexyl ester

12-methylhexadecanoic acid

1,4-dibutyl-2-[[2'-(N-tert-butylaminosulfonyl)(1,1'-biphenyl)-4-yl]methyl]-4-methylpyrazolidine-3,5-dione

Refernces

• 1、 Le Bourdonnec, Bertrand,Meulon, Emmanuelle,Yous, Sa?d,Goossens, Jean-Fran?ois,Houssin, Raymond,Hénichart, Jean-Pierre. "Synthesis and pharmacological evaluation of new pyrazolidine-3,5-diones as AT1 angiotensin II receptor antagonists". . p. 2685 - 2697. Retrieved 2007/10/03.