Ethyl 3-nitropropanoate

Base Information

• Chemical Name: Ethyl 3-nitropropanoate
• CAS No.: 3590-37-2
• Molecular Formula: C5H9NO4
• Molecular Weight: 147.131
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID40473017
• Nikkaji Number: J1.573.895B
• Wikidata: Q72476376
• Mol file: 3590-37-2.mol

Synonyms:ethyl 3-nitropropionate

Chemical Property of Ethyl 3-nitropropanoate

Chemical Property:

• Vapor Pressure: 0.097mmHg at 25°C
• Melting Point: 160-165 °C
• Refractive Index: 1.432
• Boiling Point: 223.279 °C at 760 mmHg
• PKA: 7.70±0.29(Predicted)
• Flash Point: 105.966 °C
• PSA: 72.12000
• Density: 1.155 g/cm³
• LogP: 0.73950
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 147.05315777
• Heavy Atom Count: 10
• Complexity: 128

Purity/Quality:

97% ^*data from raw suppliers

ethyl3-nitropropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC[N+](=O)[O-]

Technology Process of Ethyl 3-nitropropanoate

There total 10 articles about Ethyl 3-nitropropanoate 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%

ethanol (64-17-5) + 3-nitropropionic acid (504-88-1) → ethyl 3-nitropropanoate (3590-37-2)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; at 90 ℃; for 6h;

DOI:10.1021/ol0400443

Reference yield: 78.0%

(E)-ethyl 3-nitroacrylate (5941-50-4,1851-82-7,105576-14-5) → ethyl 3-nitropropanoate (3590-37-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1055/s-2005-869990

Reference yield: 33.0%

3-methyl-2,5-dihydrothiophen-1,1-dioxide (1193-10-8) + ethyl β-nitroacrylate (5941-50-4,105576-14-5,1851-82-7) → ethyl 3-nitropropanoate (3590-37-2) + 5-methyl-2-nitrobenzoic acid ethyl ester (54064-40-3) + ethyl 4-methyl-6-nitro-3-cyclohexen-1-yl-carboxylate (1338469-28-5) + ethyl 4-methyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate (1338469-35-4) + ethyl 3-methyl-6-nitro-3-cyclohexen-1-yl-carboxylate (1338469-25-2) + ethyl 5-methyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate + ethyl 4-methyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate (1338469-31-0) + ethyl 5-methyl-2-nitro-1,4-cyclohexadien-1-ylcarboxylate + 4-methyl-2-nitrobenzoic acid ethyl ester (113861-67-9)

Guidance literature:

With hydroquinone; In para-xylene; for 13h; regioselective reaction; Reflux;

DOI:10.1134/S1070363211090180

upstream raw materials:

ethyl 3-iodopropanoate

Ethyl 3-bromopropionate

ethyl 3-nitro-3-(phenylsulfonyl)propionate

[(1-Ethoxycyclopropyl)oxy]trimethylsilane

Downstream raw materials:

3-[(3-Methoxy-phenyl)-hydrazono]-3-nitro-propionic acid ethyl ester

3-[(4-Methoxy-phenyl)-hydrazono]-3-nitro-propionic acid ethyl ester

3-Nitro-3-(phenyl-hydrazono)-propionic acid ethyl ester

3-[(3,5-Dimethoxy-phenyl)-hydrazono]-3-nitro-propionic acid ethyl ester

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