triethyl (E)-prop-1-ene-1,2,3-tricarboxylate

Base Information

• Chemical Name: triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
• CAS No.: 68077-28-1
• Molecular Formula: C12H18 O6
• Molecular Weight: 258.271
• European Community (EC) Number: 226-318-1
• NSC Number: 3885
• UNII: 9FN3NB8IJL
• DSSTox Substance ID: DTXSID901200171
• Nikkaji Number: J190.771I
• Wikidata: Q27272493

Synonyms:TRIETHYL ACONITATE;68077-28-1;5349-99-5;9FN3NB8IJL;Triethyl aconitate, (E)-;triethyl (E)-prop-1-ene-1,2,3-tricarboxylate;UNII-9FN3NB8IJL;FEMA No. 2417, tri ester, E-;1-Propene-1,2,3-tricarboxylic acid, triethyl ester, (E)-;NSC 3885;NSC-3885;Triethylaconitate;NSC3885;(E)-triethyl aconitate;DTXSID901200171;(E)-triethyl prop-1-ene-1,2,3-tricarboxylate;EN300-21686713;Q27272493;(E)-prop-1-ene-1,2,3-tricarboxylic acid triethyl ester;1,2,3-TRIETHYL (1E)-PROP-1-ENE-1,2,3-TRICARBOXYLATE

Chemical Property of triethyl (E)-prop-1-ene-1,2,3-tricarboxylate

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 258.11033829
• Heavy Atom Count: 18
• Complexity: 332

Purity/Quality:

99% ,98%,Electron Grade , ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CC(=CC(=O)OCC)C(=O)OCC
• Isomeric SMILES: CCOC(=O)C/C(=C\C(=O)OCC)/C(=O)OCC

Technology Process of triethyl (E)-prop-1-ene-1,2,3-tricarboxylate

There total 4 articles about triethyl (E)-prop-1-ene-1,2,3-tricarboxylate 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: 9.0%

ethyl bromoacetate (105-36-2) → 1-propene-1,2,3-tricarboxylic acid triethyl ester (68077-28-1) + diethyl Fumarate (623-91-6)

Guidance literature:

With Langlois reagent; N-ethyl-N,N-diisopropylamine; potassium iodide; In N,N-dimethyl acetamide; at 80 ℃; for 14.5h;

DOI:10.1016/0022-1139(93)02909-X

Reference yield: 8.0%

ethyl bromoacetate (105-36-2) → 1-propene-1,2,3-tricarboxylic acid triethyl ester (68077-28-1) + triethyl propane-1,2,3-tricarboxylate (1188-22-3) + diethyl Fumarate (623-91-6) + succinic acid diethyl ester (123-25-1)

Guidance literature:

With Langlois reagent; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 100 ℃; for 9h;

DOI:10.1016/0022-1139(93)02909-X

Reference yield:

γ-bromo-aconitic acid triethyl ester (857570-93-5) + ethanol (64-17-5) + sodium diethylmalonate (996-82-7) → 1-propene-1,2,3-tricarboxylic acid triethyl ester (68077-28-1) + tetraethyl ethane-1,1,2,2-tetracarboxylate (632-56-4)

Guidance literature:

upstream raw materials:

γ-bromo-aconitic acid triethyl ester

ethanol

sodium diethylmalonate

ethyl bromoacetate

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