N-Ethyl-N-(4-hydroxybutyl)nitrosamine

Base Information

• Chemical Name: N-Ethyl-N-(4-hydroxybutyl)nitrosamine
• CAS No.: 54897-62-0
• Molecular Formula: C₆H₁₄N₂O₂
• Molecular Weight: 146.189
• European Community (EC) Number: 679-933-6
• UNII: 1BL5T2E6YF
• DSSTox Substance ID: DTXSID70203384
• Nikkaji Number: J70.067C
• Mol file: 54897-62-0.mol

Synonyms:N-ethyl-N-(4-hydroxybutyl)nitrosamine

Chemical Property of N-Ethyl-N-(4-hydroxybutyl)nitrosamine

Chemical Property:

• Vapor Pressure: 0.000179mmHg at 25°C
• Refractive Index: 1.4720-1.4750
• Boiling Point: 140 °C / 4mmHg
• PKA: 15.03±0.10(Predicted)
• Flash Point: 131.4°C
• PSA: 52.90000
• Density: 1.05
• LogP: 0.76220
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 146.105527694
• Heavy Atom Count: 10
• Complexity: 87.8

Purity/Quality:

98%,99%, ^*data from raw suppliers

N-Ethyl-N-butan-4-ol-nitrosamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CCCCO)N=O
• Uses: N-Ethyl-N-butan-4-ol-nitrosamine can be used to study lack of tumorigenic effects on rat renal pelvic transitional epithelium of life-?span exposure to low doses of a bladder carcinogen

Technology Process of N-Ethyl-N-(4-hydroxybutyl)nitrosamine

There total 1 articles about N-Ethyl-N-(4-hydroxybutyl)nitrosamine 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:

4-(ethylamino)butan-1-ol (39216-86-9) → N-ethyl-N-(4-hydroxybutyl)nitrosamine (54897-62-0,74778-53-3,74778-71-5)

Guidance literature:

With hydrogenchloride; sodium nitrite;

DOI:10.1248/cpb.26.3891

Reference yield:

N-ethyl-N-(4-hydroxybutyl)nitrosamine (54897-62-0,74778-53-3,74778-71-5) + benzyl alcohol (100-51-6,185532-71-2) → (E)-N-ethyl-N-(3-formyl-4-phenylbut-3-en-1-yl)nitrous amide (1608084-21-4) + (Z)-N-ethyl-N-(3-formyl-4-phenylbut-3-en-1-yl)nitrous amide (1608084-06-5)

Guidance literature:

With but-2-enenitrile; carbonyl bis(hydrido)tris(triphenylphosphine)ruthenium(II); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In neat (no solvent); at 120 ℃; for 3h; Overall yield = 47 %; Overall yield = 109 mg; chemoselective reaction; Microwave irradiation; Inert atmosphere; Sealed tube;

DOI:10.1021/ol500916g

Reference yield:

N-ethyl-N-(4-hydroxybutyl)nitrosamine (54897-62-0,74778-53-3,74778-71-5) → N-ethyl-N-(3-carboxypropyl)nitrosamine (54897-63-1)

Guidance literature:

With potassium hydroxide; potassium permanganate;

DOI:10.1248/cpb.26.3909

upstream raw materials:

4-(ethylamino)butan-1-ol

Downstream raw materials:

N-ethyl-N-(3-carboxypropyl)nitrosamine

C₁₄H₁₇BrN₂O₄

(E)-N-ethyl-N-(3-formyl-4-phenylbut-3-en-1-yl)nitrous amide

(Z)-N-ethyl-N-(3-formyl-4-phenylbut-3-en-1-yl)nitrous amide

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