1,5,9-Trimethyl-1,5,9-triazacyclododecane

Base Information

• Chemical Name: 1,5,9-Trimethyl-1,5,9-triazacyclododecane
• CAS No.: 133256-59-4
• Molecular Formula: C12H27N3
• Molecular Weight: 213.366
• Hs Code.: 2933990090
• European Community (EC) Number: 683-626-2
• DSSTox Substance ID: DTXSID901272631
• Nikkaji Number: J351.558C
• Mol file: 133256-59-4.mol

Synonyms:1,5,9-Trimethyl-1,5,9-triazacyclododecane;133256-59-4;1,5,9-Triazacyclododecane, 1,5,9-trimethyl-;SCHEMBL152779;DTXSID901272631;FT-0643195;A806635

Chemical Property of 1,5,9-Trimethyl-1,5,9-triazacyclododecane

Chemical Property:

• Vapor Pressure: 0.00858mmHg at 25°C
• Refractive Index: n20/D 1.483(lit.)
• Boiling Point: 58-60 °C0.1 mm Hg(lit.)
• Flash Point: 108 °C
• PSA: 9.72000
• Density: 0.91 g/mL at 20 °C(lit.)
• LogP: 0.77940
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 213.220497874
• Heavy Atom Count: 15
• Complexity: 120

Purity/Quality:

99%min ^*data from raw suppliers

1,5,9-TRIMETHYL-1,5,9-CYCLODODECANE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCCN(CCCN(CCC1)C)C

Technology Process of 1,5,9-Trimethyl-1,5,9-triazacyclododecane

There total 6 articles about 1,5,9-Trimethyl-1,5,9-triazacyclododecane 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: 45.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1,5,9-triazacyclododecane (294-80-4) → N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylpropane-1,3-diamine (3855-32-1) + N,N',N''-trimethyl-1,5,9-triazacyclododecane (133256-59-4)

Guidance literature:

With formic acid; Mechanism;

DOI:10.1016/0040-4039(91)80583-R

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1,5,9-triazacyclododecane trihydrobromide (35980-62-2) → N,N',N''-trimethyl-1,5,9-triazacyclododecane (133256-59-4)

Guidance literature:

In formic acid;

DOI:10.1107/S0108270197015187

Reference yield:

N,N,N',N'',N'''-pentamethyldiethylenetriamine (3030-47-5) + Zn(C5H11)(C12H27N3)(1+)*C5H(C6H5)4(1-)=Zn(C5H11)(C12H27N3)C5H(C6H5)4 → Zn(C5H11)(C9H23N3)(1+)*C5H(C6H5)4(1-)=Zn(C5H11)(C9H23N3)C5H(C6H5)4 + N,N',N''-trimethyl-1,5,9-triazacyclododecane (133256-59-4)

Guidance literature:

In benzene-d6; stirred for a few min, left standing in NMR tube at 22°C for several h; reversible reaction; not isolated; (1)H NMR spectral data;

DOI:10.1021/om000427e

upstream raw materials:

formaldehyd

1,5,9-triazacyclododecane

1,5,9-triazacyclododecane trihydrobromide

N,N,N',N'',N'''-pentamethyldiethylenetriamine

Downstream raw materials:

1,1,4,7,10,10-hexamethyltriethylenetetramine

N,N,N',N'',N'''-pentamethyldiethylenetriamine

1,4,8,11-tetramethyl-1,4,8,11-tetra-azacyclotetradecane

Refernces

• 1、 -. "Method for preparing alkoxyamines from nitroxides". . . Retrieved 2008/06/13.
• 2、 Alder, Roger W.,Mowlam, Rodney W.,Vachon, David J.,Weisman, Gary R.. "New Synthetic Routes to Macrocyclic Triamines". . p. 507 - 508. Retrieved 2007/10/02.