Propoctamine

Base Information

• Chemical Name: Propoctamine
• CAS No.: 3687-16-9
• Molecular Formula: C20H45 N3
• Molecular Weight: 327.59
• Hs Code.: 2921290000
• European Community (EC) Number: 803-754-6
• UNII: ES8LGA4CLQ
• DSSTox Substance ID: DTXSID90958066
• Nikkaji Number: J53.880I
• Mol file: 3687-16-9.mol

Synonyms:2-methyl-N',N(3)-bis(2-ethylhexyl)-1,2,3-propanetriamine;propoctamine

Chemical Property of Propoctamine

Chemical Property:

• Vapor Pressure: 5.86E-07mmHg at 25°C
• Boiling Point: 410.8°Cat760mmHg
• PKA: 10.01±0.39(Predicted)
• Flash Point: 239.2°C
• PSA: 50.08000
• Density: 0.86g/cm³
• LogP: 5.79790
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 327.361348448
• Heavy Atom Count: 23
• Complexity: 233

Purity/Quality:

99% ^*data from raw suppliers

PROPOCTAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)CNCC(C)(CNCC(CC)CCCC)N
• Uses: N1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine is a hydrolysis product usually found in preparations of the antimicrobial drug hexetidine.

Technology Process of Propoctamine

There total 2 articles about Propoctamine 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: 21.0%

hexetidine (141-94-6) → triamin (3687-16-9)

Guidance literature:

With sulfuric acid; for 2h; Ambient temperature;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-Ethylhexylamine (104-75-6) + Nitroethane (79-24-3) → triamin (3687-16-9)

Guidance literature:

Multistep reaction; (i) Ca(OH)2, (ii) /BRN= 1209249/;

Reference yield:

triamin (3687-16-9) + orthoformic acid triethyl ester (122-51-0) → (2-Ethyl-hexyl)-[1-(2-ethyl-hexyl)-4-methyl-4,5-dihydro-1H-imidazol-4-ylmethyl]-amine

Guidance literature:

With formic acid; Yield given. Multistep reaction; 1) r.t., overnight, 2) 200 deg C, 30 min;

upstream raw materials:

formaldehyd

2-Ethylhexylamine

Nitroethane

hexetidine

Refernces

• 1、 Schmidt,Kaupp. "Stability and new formulations of hexetidine. Part 1: Analysis and stability". . p. 748 - 751. Retrieved 2007/10/02.