2-Isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester

Base Information

• Chemical Name: 2-Isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester
• CAS No.: 35113-48-5
• Molecular Formula: C13H22 O6
• Molecular Weight: 274.31
• Hs Code.: 2934999090
• European Community (EC) Number: 609-063-4
• DSSTox Substance ID: DTXSID60500596
• Wikidata: Q82352319
• Mol file: 35113-48-5.mol

Synonyms:35113-48-5;2-Isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester;2-Isopropyl-1,3-dioxane-5,5-dicarboxylic Acid 5,5-Diethyl Ester;diethyl 2-propan-2-yl-1,3-dioxane-5,5-dicarboxylate;EC 609-063-4;2-Isopropyl-5,5-dicarbethoxy-1,3-dioxane;SCHEMBL8397241;DTXSID60500596;2-ISOPROPYL-1,3-DIOXANE-5,5-DICARBOXYLICACIDDIETHYLESTER;2-(1-Methylethyl)-1,3-dioxane-5,5-dicarboxylic Acid Diethyl Ester;AKOS027379903;FT-0670497;NS00004608;Diethyl 2-isopropyl-1,3-dioxane-5,5-dicarboxylate;Diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate;5,5-diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate

Chemical Property of 2-Isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester

Chemical Property:

• Vapor Pressure: 0.00125mmHg at 25°C
• Refractive Index: 1.451
• Boiling Point: 298.6°C at 760 mmHg
• Flash Point: 124.4°C
• PSA: 71.06000
• Density: 1.109g/cm³
• LogP: 1.12790
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 274.14163842
• Heavy Atom Count: 19
• Complexity: 297

Purity/Quality:

99.9% ^*data from raw suppliers

2-Isopropyl-1,3-dioxane-5,5-dicarboxylicAcid5,5-DiethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC
• Uses: 2-ISOPROPYL-1,3-DIOXANE-5,5-DICARBOXYLIC ACID DIETHYL ESTER Can be use in the preparation of Iobitridol (I666700) and Sisomicin (S488500) derivatives.

Technology Process of 2-Isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester

There total 4 articles about 2-Isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl 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: 82.0%

diethyl bis(hydroxymethyl)malonate (20605-01-0) + isobutyraldehyde (78-84-2) + trimethyl orthoformate (149-73-5) → 2-isopropyl-5,5-bis(carboethoxy)-1,3-dioxane (35113-48-5)

Guidance literature:

With sodium monohydrogen sulfate; sodium carbonate;

Reference yield: 80.0%

diethyl bis(hydroxymethyl)malonate (20605-01-0) → 2-isopropyl-5,5-bis(carboethoxy)-1,3-dioxane (35113-48-5)

Guidance literature:

Reference yield:

sodium hydrogensulfate monohydrate (10034-88-5) + sodium ethanolate (141-52-6) + isobutyraldehyde (78-84-2) + diethyl malonate (105-53-3) → 2-isopropyl-5,5-bis(carboethoxy)-1,3-dioxane (35113-48-5)

Guidance literature:

With sulfuric acid; trimethyl orthoformate; paraformaldehyde; In ethanol;

upstream raw materials:

sodium hydrogensulfate monohydrate

sodium ethanolate

isobutyraldehyde

diethyl malonate

Refernces