1,3,6-Trioxocane

Base Information

• Chemical Name: 1,3,6-Trioxocane
• CAS No.: 1779-19-7
• Molecular Formula: C5H10 O3
• Molecular Weight: 118.133
• Hs Code.: 2932999099
• European Community (EC) Number: 217-215-2
• UNII: 561U3X799V
• DSSTox Substance ID: DTXSID00170393
• Nikkaji Number: J25.339A
• Wikidata: Q27261350
• Mol file: 1779-19-7.mol

Synonyms:1,3,6-TRIOXOCANE;1,3,6-Trioxacyclooctane;1779-19-7;Diethylene glycol formal;Diglycol formal;1,3,6-Trioxocin, tetrahydro-;UNII-561U3X799V;EINECS 217-215-2;561U3X799V;1,3,6-trioxocan;SCHEMBL337772;DTXSID00170393;AKOS006275644;FT-0690855;EN300-123356;Q27261350

Chemical Property of 1,3,6-Trioxocane

Chemical Property:

• Vapor Pressure: 2.54mmHg at 25°C
• Refractive Index: 1.4423 (589.3 nm 20℃)
• Boiling Point: 164.8oC at 760mmHg
• Flash Point: 51.3oC
• PSA: 27.69000
• Density: 1.026g/cm3
• LogP: 0.00730
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 118.062994177
• Heavy Atom Count: 8
• Complexity: 49.6

Purity/Quality:

99%, ^*data from raw suppliers

1,3,6-Trioxocane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Ethers, Other
• Canonical SMILES: C1COCOCCO1

Technology Process of 1,3,6-Trioxocane

There total 3 articles about 1,3,6-Trioxocane 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: 95.4%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + diethylene glycol (111-46-6) → 1,3,6-trioxacyclooctane (1779-19-7,74485-37-3)

Guidance literature:

With N-(3-sulfopropyl)isoquinoline-5-sulfonic acid triflate; In water; at 140 ℃; for 3h; Reagent/catalyst;

Reference yield: 80.0%

oxirane (75-21-8,99932-75-9) + 1,3-DIOXOLANE (646-06-0) → 1,3,6-trioxacyclooctane (1779-19-7,74485-37-3) + triethylene glycol formal (294-59-7,74485-42-0) + tetraethylene glycol formal (74485-47-5)

Guidance literature:

With boron trifluoride-butyl ether complex; at 30 ℃;

DOI:10.1016/S0040-4039(00)01870-0

Reference yield:

→ 1,3,6-trioxacyclooctane (1779-19-7,74485-37-3)

Guidance literature:

DOI:10.1055/s-1974-23221

upstream raw materials:

formaldehyd

diethylene glycol

oxirane

1,3-DIOXOLANE

Refernces

• 1、 Yamasaki, Naoaki,Masamoto, Junzo,Kanaori, Kenji. "NMR spectra of cyclic formals formed during the early stage of the copolymerization of trioxane and ethylene oxide". . p. 1069 - 1074. Retrieved 2000.
• 2、 -. "Preparation method of cyclic acetal". Paragraph 0028; 0029; 0030; 0031; 0032; 0033; 0035. . Retrieved 2017/08/29.