1,1-Diethyl 3-methyl propane-1,1,3-tricarboxylate

Base Information

• Chemical Name: 1,1-Diethyl 3-methyl propane-1,1,3-tricarboxylate
• CAS No.: 5331-68-0
• Molecular Formula: C11H18 O6
• Molecular Weight: 246.26
• NSC Number: 2315
• DSSTox Substance ID: DTXSID80967905
• Nikkaji Number: J409.437I
• Wikidata: Q82950557
• Mol file: 5331-68-0.mol

Synonyms:1,1-diethyl 3-methyl propane-1,1,3-tricarboxylate;5331-68-0;NSC2315;SCHEMBL11534434;DTXSID80967905;NSC-2315;1,1,3-PROPANETRICARBOXYLIC ACID, 1,1-DIETHYL 3-METHYL ESTER;diethyl 2-(carbomethoxyethyl)malonate;2-(3-Oxo-3-methoxypropyl)malonic acid diethyl ester;1,3-PROPANETRICARBOXYLIC ACID, 1,1-DIETHYL 3-METHYL ESTER

Chemical Property of 1,1-Diethyl 3-methyl propane-1,1,3-tricarboxylate

Chemical Property:

• Vapor Pressure: 0.00444mmHg at 25°C
• Boiling Point: 277.7°Cat760mmHg
• Flash Point: 115°C
• Density: 1.114g/cm³
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 246.11033829
• Heavy Atom Count: 17
• Complexity: 255

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1,1-Diethyl 3-methyl propane-1,1,3-tricarboxylate

There total 2 articles about 1,1-Diethyl 3-methyl propane-1,1,3-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: 30.0%

4-Nitro-4-(4-nitro-phenyl)-pentanoic acid methyl ester (92574-32-8) + diethyl malonate (105-53-3) → diethyl [2-(methoxycarbonyl)ethyl]malonate (5331-68-0) + (4-nitrophenyl)ethanone (100-19-6)

Guidance literature:

With sodium hydride; In dimethyl sulfoxide; for 8h; Product distribution; Mechanism; Irradiation; S_RN1 reaction under various conditions;

DOI:10.1016/S0040-4039(01)80252-5

Reference yield:

acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) + diethyl malonate (105-53-3) → diethyl [2-(methoxycarbonyl)ethyl]malonate (5331-68-0) + triethyl 1,1,3-propanetricarboxylate (2832-14-6) + methyl ethyl β-carbomethoxyethylmalonate

Guidance literature:

With iron pentacarbonyl; iodine; at 125 ℃; for 2h; Product distribution; further acrylic compounds, influence of Fe(CO)5:I₂ ratio;

DOI:10.1007/BF00949954

Reference yield:

diethyl [2-(methoxycarbonyl)ethyl]malonate (5331-68-0) → 1,8-Dioxo-6-[(E)-phenylimino]-5-thia-7-aza-spiro[3.4]octane-2-carboxylic acid methyl ester

Guidance literature:

Multi-step reaction with 3 steps

1: Br₂ / CCl₄ / 0.5 h / Heating

2: TEA / ethanol / 3 h / Heating

3: Na / benzene / 1 h / Heating

With TEA; bromine; sodium; In tetrachloromethane; ethanol; benzene; 3: Dieckmann condensation;

DOI:10.1016/S0040-4039(02)00973-5

upstream raw materials:

acrylic acid methyl ester

diethyl malonate

4-Nitro-4-(4-nitro-phenyl)-pentanoic acid methyl ester

Downstream raw materials:

5-(2-Methoxycarbonyl-ethyl)-4-oxo-2-[(E)-phenylimino]-thiazolidine-5-carboxylic acid ethyl ester

5-(2-methoxycarbonyl-ethyl)-4-oxo-2-p-tolylimino-thiazolidine-5-carboxylic acid ethyl ester

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