Diethyl isopentylmalonate

Base Information

• Chemical Name: Diethyl isopentylmalonate
• CAS No.: 5398-08-3
• Molecular Formula: C12H22O4
• Molecular Weight: 230.304
• Hs Code.: 2917190090
• European Community (EC) Number: 226-424-8
• NSC Number: 4569
• UNII: UT8QT93GZ5
• DSSTox Substance ID: DTXSID20202281
• Nikkaji Number: J217.954G
• Wikidata: Q72461981
• Mol file: 5398-08-3.mol

Synonyms:DIETHYL ISOAMYLMALONATE;5398-08-3;Diethyl isopentylmalonate;Diethyl 2-isopentylmalonate;diethyl 2-(3-methylbutyl)propanedioate;2-(3-methylbutyl)propanedioic acid diethyl ester;NSC-4569;UT8QT93GZ5;Diethyl 3-methylbutylmalonate;SCHEMBL335395;DTXSID20202281;NSC4569;METHYLDODECYLBENZENESULFONATE;NSC 4569;EINECS 226-424-8;MFCD00026872;AKOS015904458;Malonic acid, isopentyl-, diethyl ester;AS-14712;1,3-diethyl 2-(3-methylbutyl)propanedioate;FT-0635666;(3-Methylbutyl)propanedioic acid diethyl ester;F83780;A829876;Propanedioic acid, (3-methylbutyl)-, diethyl ester;Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester

Chemical Property of Diethyl isopentylmalonate

Chemical Property:

• Appearance/Colour: Liquid.
• Vapor Pressure: 0.0368mmHg at 25°C
• Melting Point: 6oC
• Refractive Index: 1.434
• Boiling Point: 241 °C at 760 mmHg
• Flash Point: 109.8 °C
• PSA: 52.60000
• Density: 0.982 g/cm³
• LogP: 2.16500
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 205

Purity/Quality:

99.0% ^*data from raw suppliers

DiethylIsoamylmalonate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl isopentylmalonate

There total 22 articles about Diethyl isopentylmalonate 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%

isopentyl iodide (541-28-6) + diethyl malonate (105-53-3) → diethyl isopentylmalonate (5398-08-3)

Guidance literature:

With ethanol; sodium; for 6h; Heating;

Reference yield: 82.0%

i-pentyl bromide (107-82-4) + diethyl malonate (105-53-3) → diethyl isopentylmalonate (5398-08-3)

Guidance literature:

With sodium ethanolate; In ethanol; Reflux;

DOI:10.1007/s11172-012-0036-3

Reference yield: 79.0%

diethyl 2-isopropylcyclopropane-1,1-dicarboxylate (16783-07-6) → diethyl isopentylmalonate (5398-08-3)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide; In tetrahydrofuran; tert-butyl alcohol; for 0.166667h; Ambient temperature;

DOI:10.1248/cpb.43.2075

upstream raw materials:

sodium diethylmalonate

isopentyl iodide

ethanol

isoamylmalonic acid

Downstream raw materials:

5-isopentyl-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

2-isopentyl-tetradecanoic acid

5-(3-methylbutyl)-2-thiobarbituric acid

acide (methyl-3 butyl)-5 barbiturique