1,3,5-Trioxepane

Base Information

• Chemical Name: 1,3,5-Trioxepane
• CAS No.: 5981-06-6
• Molecular Formula: C4H8 O3
• Molecular Weight: 104.106
• NSC Number: 511991
• UNII: 038R511H1R
• DSSTox Substance ID: DTXSID80208547
• Nikkaji Number: J122.155H
• Wikidata: Q27247541
• Mol file: 5981-06-6.mol

Synonyms:1,3,5-Trioxepane;1,3,5-TRIOXACYCLOHEPTANE;5981-06-6;038R511H1R;NSC-511991;1,5-Trioxepane;NSC511991;1,3,5-trioxepan;1,5-Trioxacycloheptane;SCHEMBL1246546;UNII-038R511H1R;DTXSID80208547;ULAGGPJVDRGWTI-UHFFFAOYSA-N;NSC 511991;Q27247541

Chemical Property of 1,3,5-Trioxepane

Chemical Property:

• Vapor Pressure: 14mmHg at 25°C
• Boiling Point: 126.6°C at 760 mmHg
• Flash Point: 37.5°C
• PSA: 27.69000
• Density: 1.069g/cm³
• LogP: -0.03520
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 104.047344113
• Heavy Atom Count: 7
• Complexity: 40.2

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCOCO1

Technology Process of 1,3,5-Trioxepane

There total 5 articles about 1,3,5-Trioxepane 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: 50.0%

oxirane (75-21-8,99932-75-9) + 1,3,5-Trioxan (110-88-3) → 1,3,5-trioxepane (5981-06-6) + 1,3,5,7-tetraoxacyclononane (27197-50-8) + 1,3,5,7,10-pentaoxacyclododecane (85482-63-9) + 1,3,5,7,10,13-hexaoxacyclopentadecane (231963-68-1)

Guidance literature:

With boron trifluoride-butyl ether complex; In cyclohexane; at 70 ℃; Further byproducts given;

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

Reference yield:

oxirane (75-21-8,99932-75-9) + 1,3,5-Trioxan (110-88-3) → 1,3-DIOXOLANE (646-06-0) + 1,3,5-trioxepane (5981-06-6) + 1,3,5,7-tetraoxacyclononane (27197-50-8)

Guidance literature:

With boron trifluoride-butyl ether complex; In cyclohexane; at 70 ℃; Title compound not separated from byproducts;

DOI:10.1039/a801653d

Reference yield:

1,3-DIOXOLANE (646-06-0) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → 1,3,5-trioxepane (5981-06-6)

Guidance literature:

With sulfuric acid;

upstream raw materials:

1,3-DIOXOLANE

formaldehyd

oxirane

1,3,5-Trioxan

Refernces

• 1、 Masamoto,Yamasaki,Sakai,Itoh,Tsutsumi,Nagahara. "A novel cyclic formal, 1,3,5,7-tetraoxacyclononane, from the direct reaction of 1,3,5-trioxane and ethylene oxide". . p. 1809 - 1810. Retrieved 2007/10/03.