Methyl 4-[methyl(nitroso)amino]butanoate

Base Information

• Chemical Name: Methyl 4-[methyl(nitroso)amino]butanoate
• CAS No.: 51938-17-1
• Molecular Formula: C6H12N2O3
• Molecular Weight: 160.17
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID40407872
• Wikidata: Q82213219
• Mol file: 51938-17-1.mol

Synonyms:51938-17-1;methyl 4-[methyl(nitroso)amino]butanoate;N-Nitroso-N-methyl-4-aminobutyric Acid Methyl Ester;N-NITROSO-N-METHYL-4-AMINOBUTYRIC ACID, METHYL ESTER;SCHEMBL19463272;DTXSID40407872;AKOS006278967;FT-0672966;N-Nitroso-N-methyl-4-aminobutyric acid-methyl ester

Chemical Property of Methyl 4-[methyl(nitroso)amino]butanoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 72-75°C
• Boiling Point: 363.954°C at 760 mmHg
• PKA: -4.27±0.70(Predicted)
• Flash Point: 173.913°C
• PSA: 58.97000
• Density: 1.25g/cm³
• LogP: 0.55280
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 160.08479225
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

95% ^*data from raw suppliers

N-Nitroso-N-methyl-4-aminobutyricAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CCCC(=O)OC)N=O
• Uses: The methyl ester of the nitrosamino acid, N-Nitroso-N-methylaminobutyric acid. This N-nitrosamino acid has been isolated and identified in various types of tobacco, including snuff, chewing and pipe tobacco, cigars and cigarettes.

Technology Process of Methyl 4-[methyl(nitroso)amino]butanoate

There total 3 articles about Methyl 4-[methyl(nitroso)amino]butanoate 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: 70.0%

O-methyl-N-methylpyrrolidonium methylsulfate (117028-40-7) → C6H12N2O3 (51938-17-1)

Guidance literature:

With sodium nitrite; In water;

Reference yield:

1-methyl-pyrrolidin-2-one (872-50-4,26138-58-9) → C6H12N2O3 (51938-17-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 4 h / 79.9 °C

2: 70 percent / NaNO₂ / H₂O

With sodium nitrite; In water;

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + N-nitroso-N-methyl-4-aminobutyric acid (61445-55-4) → C6H12N2O3 (51938-17-1)

Guidance literature:

In diethyl ether;

upstream raw materials:

diazomethane

N-nitroso-N-methyl-4-aminobutyric acid

O-methyl-N-methylpyrrolidonium methylsulfate

1-methyl-pyrrolidin-2-one