Diethyl citrate

Base Information

• Chemical Name: Diethyl citrate
• CAS No.: 19958-02-2
• Molecular Formula: C10H16 O7
• Molecular Weight: 248.22984
• Hs Code.: 2918990090
• European Community (EC) Number: 250-914-0,639-031-5
• UNII: 803HW347BD
• ChEMBL ID: CHEMBL462558
• DSSTox Substance ID: DTXSID00953946
• Wikidata: Q27269105
• Mol file: 19958-02-2.mol

Synonyms:diethyl citrate

Chemical Property of Diethyl citrate

Chemical Property:

• Boiling Point: 421.4±45.0 °C(Predicted)
• PKA: 3.86±0.21(Predicted)
• PSA: 110.13000
• Density: 1.287±0.06 g/cm3(Predicted)
• LogP: -0.29150
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 248.08960285
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

99%, ^*data from raw suppliers

CitricAcid1,2-DiethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(CC(=O)O)(C(=O)OCC)O
• Uses: Citric Acid 1,2-Diethyl Ester is an ethyl citrate found in lemon juice.

Technology Process of Diethyl citrate

There total 4 articles about Diethyl citrate 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: 65.3%

ethanol (64-17-5) + citric acid monohydrate (5949-29-1) → 3-Hydroxy-3,4-bis(ethoxycarbonyl)butanoic acid (19958-02-2)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; at 20 - 90 ℃; for 10h;

Reference yield: 38.0%

5%MeOH + citric acid triethyl ester (77-93-0) → 3-Hydroxy-3,4-bis(ethoxycarbonyl)butanoic acid (19958-02-2)

Guidance literature:

With hydrogenchloride; sodium hydroxide; acetic acid; In methanol; ethanol; water;

Reference yield:

citric acid triethyl ester (77-93-0) → 3-Hydroxy-3,4-bis(ethoxycarbonyl)butanoic acid (19958-02-2)

Guidance literature:

With sodium hydroxide; durch fraktionierte Verseifung;

upstream raw materials:

citric acid triethyl ester

ethanol

citric acid

citric acid monohydrate

Refernces

• 1、 -. "Polyarylcarbamoylaza- and -carbamoylalkanedioic acids". . . Retrieved 2008/06/13.