Nitrosomethyl-N-butylamine

Base Information

• Chemical Name: Nitrosomethyl-N-butylamine
• CAS No.: 7068-83-9
• Molecular Formula: C5H12 N2 O
• Molecular Weight: 116.163
• European Community (EC) Number: 623-017-0
• UNII: F60APV88QL
• DSSTox Substance ID: DTXSID20220960
• Nikkaji Number: J2.252G
• Wikidata: Q83098492
• ChEMBL ID: CHEMBL348740
• Mol file: 7068-83-9.mol

Synonyms:methylbutylnitrosamine;N-nitroso-N-methylbutylamine;nitrosomethyl-N-butylamine;nitrosomethyl-N-butylamine, D3-labeled cpd

Chemical Property of Nitrosomethyl-N-butylamine

Chemical Property:

• Vapor Pressure: 0.643mmHg at 25°C
• Refractive Index: 1.4496 (estimate)
• Boiling Point: 193.6°C at 760 mmHg
• PKA: -3.39±0.70(Predicted)
• Flash Point: 70.9°C
• PSA: 32.67000
• Density: 0.93 g/mL(lit.)
• LogP: 1.39970
• Storage Temp.: 2-8°C
• Water Solubility.: 23.23g/L(24 oC)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.094963011
• Heavy Atom Count: 8
• Complexity: 65.4

Purity/Quality:

99% ^*data from raw suppliers

N-Butyl-N-methylnitrosamine(1mg/mLinMethanol) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+
• Hazard Codes: T+
• Statements: 45-46-26/27/28
• Safety Statements: 53-23-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrosamines
• Canonical SMILES: CCCCN(C)N=O

Technology Process of Nitrosomethyl-N-butylamine

There total 4 articles about Nitrosomethyl-N-butylamine 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: 83.0%

N-nitrosomethyl-N-(1-n-propyl)-2-oxopropylamine → N-nitrosomethylbutylamine (7068-83-9)

Guidance literature:

With sodium hydroxide; Heating;

Reference yield: 72.0%

N-n-butyl-N-methylamine (110-68-9) → N-nitrosomethylbutylamine (7068-83-9)

Guidance literature:

With tert.-butylhydroperoxide; nitromethane; potassium iodide; In water; at 80 ℃; for 6h;

DOI:10.1021/jo401915t

Reference yield:

→ N-nitrosomethylbutylamine (7068-83-9)

Guidance literature:

With sodium nitrite;

upstream raw materials:

N-n-butyl-N-methylamine

Downstream raw materials:

2-Hydroxy-thiobenzoesaeure-(N²-methyl-N²-butyl-hydrazid)

5-Nitro-2-hydroxy-benzal-methylbutylhydrazin

N-butyl-N-(hydroperoxymethyl)nitrosamine

N-butyl-N-methyl-nitramine

Refernces

• 1、 Saavedra, Joseph E.,Farnsworth, David W.,Farrelly, James G.. "β-KETONITROSAMINES. SYNTHETIC EQUIVALENTS OF α-METHYLENE ALKYLAMINO ANIONS (-CH2NHR).". . p. 1147 - 1156. Retrieved 2007/10/02.