Ethanol, 2-(methylnitrosoamino)-

Base Information

• Chemical Name: Ethanol, 2-(methylnitrosoamino)-
• CAS No.: 26921-68-6
• Molecular Formula: C3H8 N2 O2
• Molecular Weight: 104.109
• Hs Code.: 2928000090
• European Community (EC) Number: 871-993-3
• NSC Number: 124414
• DSSTox Substance ID: DTXSID5021045
• Nikkaji Number: J624.478E
• Wikidata: Q81983715
• Mol file: 26921-68-6.mol

Synonyms:N-nitrosomethyl-(2-hydroxyethyl)amine;NMHEA

Chemical Property of Ethanol, 2-(methylnitrosoamino)-

Chemical Property:

• Vapor Pressure: 0.00057mmHg at 25°C
• Refractive Index: 1.4610 (estimate)
• Boiling Point: 277.1°Cat760mmHg
• PKA: 14.13±0.10(Predicted)
• Flash Point: 121.4°C
• PSA: 52.90000
• Density: 1.16g/cm³
• LogP: -0.40810
• Storage Temp.: Refrigerator, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 104.058577502
• Heavy Atom Count: 7
• Complexity: 56.9

Purity/Quality:

97% ^*data from raw suppliers

N-NITROSOMETHYL-(2-HYDROXYETHYL)AMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrosamines
• Canonical SMILES: CN(CCO)N=O
• Uses: N-(Nitrosomethyl)ethanolamine can be used to study the chemical-molecular perspective of the liver specificity of the carcinogenicity of NOCs.

Technology Process of Ethanol, 2-(methylnitrosoamino)-

There total 4 articles about Ethanol, 2-(methylnitrosoamino)- 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%

O2-chloromethyl-1-(pyrrolidin-1-yl)diazen-1-ium-1,2-diolate (340728-86-1,960231-74-7) + 1-hydroxy-[3-(2-hydroxyethyl)-3-methyl]-1-triazene 2-oxide sodium salt (742081-66-9) → N-nitrosopyrrolidine (930-55-2) + N-(2-hydroxyethyl)-N-methyl-N-nitrosamine (26921-68-6)

Guidance literature:

With sodium carbonate; In acetonitrile; at 0 - 20 ℃; for 7h;

DOI:10.1007/s11172-015-1211-0

Reference yield:

N-nitrosodiethanolamine (1116-54-7) → N-nitrosomorpholine (59-89-2) + N-Nitrosodimethylamine (62-75-9) + N-(2-hydroxyethyl)-N-methyl-N-nitrosamine (26921-68-6) + methylvinylnitrosamine (4549-40-0) + 2-hydroxyethylvinylnitrosamine (70501-88-1)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; at 67 ℃; Rate constant;

DOI:10.1021/jo00146a003

Reference yield:

1-hydroxy-[3-(2-hydroxyethyl)-3-methyl]-1-triazene 2-oxide sodium salt (742081-66-9) + 1-chloromethoxy-3,3-(pentamethylene)-1-triazene 2-oxide → N-nitrosopiperidine (100-75-4) + N-(2-hydroxyethyl)-N-methyl-N-nitrosamine (26921-68-6)

Guidance literature:

With sodium carbonate; In acetonitrile; at 0 - 20 ℃; for 7h;

DOI:10.1007/s11172-015-1211-0

upstream raw materials:

N-nitrosodiethanolamine

O²-chloromethyl-1-(pyrrolidin-1-yl)diazen-1-ium-1,2-diolate

1-hydroxy-[3-(2-hydroxyethyl)-3-methyl]-1-triazene 2-oxide sodium salt

Downstream raw materials:

1-Phenylcarbamoyloxy-2-methylnitrosamino-ethan

C₄₁H₅₁N₇O₈Si

formaldehyd

N-Nitrosodimethylamine

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