Diethyl isobutyroylmalonate

Base Information

• Chemical Name: Diethyl isobutyroylmalonate
• CAS No.: 21633-78-3
• Molecular Formula: C11H18O5
• Molecular Weight: 230.261
• Hs Code.: 2918300090
• NSC Number: 174095
• DSSTox Substance ID: DTXSID70306102
• Nikkaji Number: J1.675.403J
• Wikidata: Q82053024
• Mol file: 21633-78-3.mol

Synonyms:21633-78-3;DIETHYL ISOBUTYROYLMALONATE;diethyl 2-isobutyrylmalonate;diethyl 2-(2-methylpropanoyl)propanedioate;NSC174095;Diethylisobutyroylmalonate;diethyl2-isobutyrylmalonate;DTXSID70306102;AKOS010951814;NSC-174095;Diethyl (2-methylpropanoyl)propanedioate;BS-49393;CS-0187761;FT-0676584;E76030;2-(2-methyl-propanoyl)-propanedioic acid diethyl ester

Chemical Property of Diethyl isobutyroylmalonate

Chemical Property:

• Vapor Pressure: 0.00534mmHg at 25°C
• Boiling Point: 274.6°Cat760mmHg
• Flash Point: 113.9°C
• PSA: 69.67000
• Density: 1.071g/cm³
• LogP: 0.95390
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 230.11542367
• Heavy Atom Count: 16
• Complexity: 252

Purity/Quality:

98%min ^*data from raw suppliers

Diethylisobutyroylmalonate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C(C(=O)C(C)C)C(=O)OCC
• Uses: Diethylisobutyroylmalonate is a useful compound for preparing housefly GABA receptors.

Technology Process of Diethyl isobutyroylmalonate

There total 7 articles about Diethyl isobutyroylmalonate 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: 70.0%

1-bromo-3-methyl-2-butanone (19967-55-6) + diethyl malonate (105-53-3) → diethyl isobutyrylmalonate (21633-78-3)

Guidance literature:

diethyl malonate; With sodium methylate; In methanol;

1-bromo-3-methyl-2-butanone; In methanol; at 100 ℃; for 3h;

DOI:10.3987/com-01-9413

Reference yield:

isobutyryl chloride (79-30-1) + diethyl malonate (105-53-3) → diethyl isobutyrylmalonate (21633-78-3)

Guidance literature:

Multistep reaction; (i) Mg, EtOH, (ii) /BRN= 605393/;

Reference yield:

chloroacetic acid ethyl ester (105-39-5) + ethyl 4-methyl-3-oxo-pentanoate (7152-15-0) → diethyl isobutyrylmalonate (21633-78-3)

Guidance literature:

With sodium ethanolate; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2018.08.036

upstream raw materials:

sodium diethylmalonate

isobutyryl chloride

diethyl (ethoxymagnesio)malonate

diethyl malonate

Downstream raw materials:

(2-methylpropyl)-propanedioic acid, diethyl ester

ethyl 4-methyl-3-oxo-pentanoate

3-isopropyl-2,6,7-trioxa-1-phospha-bicyclo[2.2.2]octane 1-oxide

2-[1-(3-fluorophenyl)-2-methylpropylidene]malonic acid diethyl ester