Diethyl (3,4,5-trimethoxybenzoyl)malonate

Base Information

• Chemical Name: Diethyl (3,4,5-trimethoxybenzoyl)malonate
• CAS No.: 7478-67-3
• Molecular Formula: C17H22 O8
• Molecular Weight: 354.357
• Hs Code.: 2918990090
• European Community (EC) Number: 231-283-0
• NSC Number: 401517
• DSSTox Substance ID: DTXSID50225761
• Nikkaji Number: J150.030I
• Wikidata: Q83104893
• ChEMBL ID: CHEMBL1714113
• Mol file: 7478-67-3.mol

Synonyms:7478-67-3;Diethyl (3,4,5-trimethoxybenzoyl)malonate;EINECS 231-283-0;SMR000062447;NSC401517;MLS000096604;MLS002636912;CHEMBL1714113;DTXSID50225761;HMS2316P10;AKOS001040984;NSC 401517;NSC-401517;Diethyl 2-(3,4,5-trimethoxybenzoyl)malonate #;3,4,5-Trimethoxybenzoylmalonic acid diethyl ester;DIETHYL (3,4,5-TRIMETHOXY-BENZOYL)-MALONATE;Z56893177;Propanedioic acid, (3,4,5-trimethoxybenzoyl)-, diethyl ester

Chemical Property of Diethyl (3,4,5-trimethoxybenzoyl)malonate

Chemical Property:

• Vapor Pressure: 1.71E-07mmHg at 25°C
• Melting Point: 89-90 °C
• Boiling Point: 426.9°C at 760 mmHg
• PKA: 8.35±0.59(Predicted)
• Flash Point: 185°C
• PSA: 97.36000
• Density: 1.183g/cm³
• LogP: 1.63750
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 354.13146766
• Heavy Atom Count: 25
• Complexity: 432

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(=O)OCC

Technology Process of Diethyl (3,4,5-trimethoxybenzoyl)malonate

There total 1 articles about Diethyl (3,4,5-trimethoxybenzoyl)malonate 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:

sodium diethylmalonate (996-82-7) + 3,4,5-Trimethoxybenzoyl chloride (4521-61-3) → (3,4,5-trimethoxy-benzoyl)-malonic acid diethyl ester (7478-67-3)

Guidance literature:

With benzene;

DOI:10.1007/BF02910134

Reference yield:

(3,4,5-trimethoxy-benzoyl)-malonic acid diethyl ester (7478-67-3) → methyl (3,4,5-trimethoxyphenyl) ketone (1136-86-3)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01554a043

Reference yield:

(3,4,5-trimethoxy-benzoyl)-malonic acid diethyl ester (7478-67-3) → 1,2,3,6,7,8,12,13,14-nonamethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene + Eudesmic acid (118-41-2)

Guidance literature:

With nickel; Hydrogenation_.Behandlung des Reaktionsprodukts mit wss. H₂SO₄;

DOI:10.1021/ja01610a034 DOI:10.1007/BF02910134

upstream raw materials:

sodium diethylmalonate

3,4,5-Trimethoxybenzoyl chloride

Downstream raw materials:

methyl (3,4,5-trimethoxyphenyl) ketone

Eudesmic acid

1,2,3,5,6,7-hexamethoxy-9,10-dihydro-anthracene

3',4,4',5'-tetramethoxychalcone