3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-1-propanaminium iodide

Base Information

• Chemical Name: 3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-1-propanaminium iodide
• CAS No.: 105996-40-5
• Molecular Formula: C₁₆H₂₈NO₂*I
• Molecular Weight: 393.308
• DSSTox Substance ID: DTXSID50909852
• Mol file: 105996-40-5.mol

Synonyms:3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-1-propanaminium iodide;1-Propanaminium, 3-(2,6-dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-, iodide;105996-40-5;DTXSID50909852;LS-119585;3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(propan-2-yl)propan-1-aminium iodide

Chemical Property of 3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-1-propanaminium iodide

Chemical Property:

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 393.11648
• Heavy Atom Count: 20
• Complexity: 256

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C)OCC(C[N+](C)(C)C(C)C)O.[I-]

Technology Process of 3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-1-propanaminium iodide

There total 3 articles about 3-(2,6-Dimethylphenoxy)-2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-1-propanaminium iodide 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: 18.0%

2-iodo-propane (75-30-9) + dl-1-(2,6-Dimethylphenoxy)-2-hydroxy-3-dimethylaminopropane (105996-35-8) → [(R)-3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-dimethyl-ammonium; iodide (105996-40-5)

Guidance literature:

In butanone; Heating;

DOI:10.1007/BF00758612

Reference yield:

2.6-dimethylphenol (576-26-1,25134-01-4) → [(R)-3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-dimethyl-ammonium; iodide (105996-40-5)

Guidance literature:

Multi-step reaction with 3 steps

1: NaOH / H₂O

2: 74 percent / aq. ethanol / 10 h / 20 °C

3: 18 percent / butan-2-one / Heating

With sodium hydroxide; In ethanol; water; butanone;

DOI:10.1007/BF00758612

Reference yield:

2,6-dimethylphenyl glycidyl ether (5296-34-4) → [(R)-3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-dimethyl-ammonium; iodide (105996-40-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 74 percent / aq. ethanol / 10 h / 20 °C

2: 18 percent / butan-2-one / Heating

In ethanol; butanone;

DOI:10.1007/BF00758612

upstream raw materials:

2-iodo-propane

dl-1-(2,6-Dimethylphenoxy)-2-hydroxy-3-dimethylaminopropane

2,6-dimethylphenyl glycidyl ether

2.6-dimethylphenol

Refernces