Carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium

Base Information

• Chemical Name: Carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium
• CAS No.: 25054-76-6
• Molecular Formula: C25H48 N2 O3
• Molecular Weight: 424.668
• DSSTox Substance ID: DTXSID00865176
• Mol file: 25054-76-6.mol

Synonyms:carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium;1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecenyl]amino]-, inner salt;DTXSID00865176;N-(Carboxymethyl)-N,N-dimethyl-3-[(octadec-9-enoyl)amino]propan-1-aminium

Chemical Property of Carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 72.72000
• Density: g/cm³
• LogP: 5.19680
• XLogP3: 7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 21
• Exact Mass: 425.37431843
• Heavy Atom Count: 30
• Complexity: 461

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O

Technology Process of Carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium

There total 2 articles about Carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium 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:

(9Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide (109-28-4) + sodium monochloroacetic acid (3926-62-3) → oleamidopropyl betaine (25054-76-6)

Guidance literature:

In ethanol; water; at 79 ℃; for 12h;

DOI:10.1007/s11743-012-1359-7

Reference yield:

cis-Octadecenoic acid (112-80-1,2027-47-6) + 1-amino-3-(dimethylamino)propane (109-55-7) → oleamidopropyl betaine (25054-76-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium fluoride; aluminum oxide / neat (no solvent) / 10 h / 155 - 160 °C / Inert atmosphere

2: water; ethanol / 12 h / 79 °C

With aluminum oxide; sodium fluoride; In ethanol; water;

DOI:10.1007/s11743-012-1359-7

upstream raw materials:

(9Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide

sodium monochloroacetic acid

cis-Octadecenoic acid

1-amino-3-(dimethylamino)propane

Refernces