Oxepane

Base Information

• Chemical Name: Oxepane
• CAS No.: 592-90-5
• Molecular Formula: C6H12 O
• Molecular Weight: 100.161
• Hs Code.: 2932999099
• European Community (EC) Number: 209-777-2
• UNII: 9T7S69J4PS
• DSSTox Substance ID: DTXSID1060471
• Nikkaji Number: J100.740H
• Wikipedia: Oxepane
• Wikidata: Q253118
• Metabolomics Workbench ID: 57215
• Mol file: 592-90-5.mol

Synonyms:OXEPANE;Hexamethylene oxide;592-90-5;Oxacycloheptane;Hexamethyleneoxide;Hexahydrooxepin;9T7S69J4PS;EINECS 209-777-2;Oxepin, hexahydro-;Hexane, 1,6-epoxy-;UNII-9T7S69J4PS;SCHEMBL27892;DTXSID1060471;CHEBI:49106;BCP29272;MFCD00003266;AKOS025295505;BS-23577;FT-0627022;H0446;D90874;Q253118

Chemical Property of Oxepane

Chemical Property:

• Vapor Pressure: 17.1mmHg at 25°C
• Refractive Index: 1.4390
• Boiling Point: 122°Cat760mmHg
• Flash Point: 14.2°C
• PSA: 9.23000
• Density: 0.869g/cm³
• LogP: 1.57700
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 100.088815002
• Heavy Atom Count: 7
• Complexity: 37.4

Purity/Quality:

98%,99%, ^*data from raw suppliers

Hexamethylene Oxide >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 11
• Safety Statements: 7/9-16-33

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCOCC1

Technology Process of Oxepane

There total 28 articles about Oxepane 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: 99.0%

1,6-hexanediol (629-11-8) → oxepane (592-90-5)

Guidance literature:

With copper(ll) bromide; In tetrahydrofuran; at 190 ℃; for 12h; Inert atmosphere; Sealed tube;

DOI:10.1134/S1070428017120090

Reference yield: 93.0%

hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) → oxepane (592-90-5)

Guidance literature:

With Dimethylphenylsilane; C₂₂H₃₄O₂RuSi₄; In neat (no solvent); at 25 ℃; for 0.5h; Catalytic behavior; Schlenk technique;

DOI:10.1039/c8cc04780d

Reference yield: 64.0%

2-tert-butylperoxyoxepan (76908-34-4) → oxepane (592-90-5) + hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) + n-pentyl formate (638-49-3) + Formic acid 5-tert-butoxy-pentyl ester + acetone (67-64-1) + tert-butyl alcohol (75-65-0)

Guidance literature:

In various solvent(s); at 120 ℃; for 12h; Product distribution; Mechanism;

upstream raw materials:

1,6-hexanediol

1-bromo-6-hexanol

1-bromo-6-methoxyhexane

1,2-epoxy-5-hexene

Downstream raw materials:

1-butylene

formaldehyd

1-penten

acetaldehyde

Refernces

• 1、 Kerton, Francesca M.,MacQuarrie, Stephanie L.,Vidal, Juliana L.,Wyper, Olivia M.. "Ring-Closing Metathesis of Aliphatic Ethers and Esterification of Terpene Alcohols Catalyzed by Functionalized Biochar". supporting information. p. 6052 - 6056. Retrieved 2021/12/10.
• 2、 -. "Synthetic method of epoxide". Paragraph 0020; 0034; 0035; 0036. . Retrieved 2018/10/11.