1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt

Base Information

• Chemical Name: 1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt
• CAS No.: 27593-14-2
• Molecular Formula: C12H25 N O2
• Molecular Weight: 215.336
• European Community (EC) Number: 248-551-8
• UNII: PC47TQ755C
• DSSTox Substance ID: DTXSID2067323
• Wikidata: Q27286468
• Mol file: 27593-14-2.mol

Synonyms:Caprylyl betaine;27593-14-2;Octyldimethylbetaine;1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt;UNII-PC47TQ755C;PC47TQ755C;EINECS 248-551-8;(Carboxylatomethyl)di(methyl)octylammonium;Ammonium, (carboxymethyl)dimethyloctyl-, hydroxide, inner salt;1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner salt;n-octylbetaine;octyl betaine;2-[dimethyl(octyl)azaniumyl]acetate;Octyldimethyl betaine;MACKAM OCTLS;MAKAM OCTLS;SCHEMBL3677537;DTXSID2067323;N,N-DIMETHYL-N-OCTYLGLYCINE BETAINE;Q27286468;(CARBOXYMETHYL)DIMETHYLOCTYLAMMONIUM HYDROXIDE, INNER SALT

Chemical Property of 1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 40.13000
• Density: g/cm³
• LogP: 1.17320
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 215.188529040
• Heavy Atom Count: 15
• Complexity: 173

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC[N+](C)(C)CC(=O)[O-]

Technology Process of 1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt

There total 3 articles about 1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-, inner salt 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:

1-bromo-octane (111-83-1) → octyl-N-betaine (27593-14-2)

Guidance literature:

With methanol; sodium carbonate;

DOI:10.1021/jo50015a004

Reference yield:

1-bromo-octane (111-83-1) → octyl-N-betaine (27593-14-2)

Guidance literature:

Multi-step reaction with 2 steps

2: aq. ethanol / Heating

In ethanol;

Reference yield:

N,N-dimethyloctanamide (7378-99-6) + sodium monochloroacetic acid (3926-62-3) → octyl-N-betaine (27593-14-2)

Guidance literature:

In ethanol; Heating;

upstream raw materials:

N,N-dimethyloctanamide

sodium monochloroacetic acid

1-bromo-octane