2-Hexyl-1,3-dioxane

Base Information

• Chemical Name: 2-Hexyl-1,3-dioxane
• CAS No.: 6290-20-6
• Molecular Formula: C10H20 O2
• Molecular Weight: 172.268
• European Community (EC) Number: 228-537-8
• NSC Number: 6567
• DSSTox Substance ID: DTXSID80212083
• Nikkaji Number: J206.856G
• Wikidata: Q83087115
• Mol file: 6290-20-6.mol

Synonyms:2-Hexyl-1,3-dioxane;6290-20-6;EINECS 228-537-8;AI3-05028;1,3-Dioxane, 2-hexyl-;NSC6567;SCHEMBL6896512;DTXSID80212083;NSC 6567;NSC-6567;AKOS006271987

Chemical Property of 2-Hexyl-1,3-dioxane

Chemical Property:

• Vapor Pressure: 0.229mmHg at 25°C
• Boiling Point: 214.3°C at 760 mmHg
• Flash Point: 78.7°C
• PSA: 18.46000
• Density: 0.896g/cm³
• LogP: 2.71980
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 98

Purity/Quality:

98.5% ^*data from raw suppliers

2-HEXYL-1,3-DIOXANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1OCCCO1

Technology Process of 2-Hexyl-1,3-dioxane

There total 6 articles about 2-Hexyl-1,3-dioxane 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%

2-(2-Bromoethyl)-1,3-dioxane (33884-43-4) + butyl magnesium bromide (693-04-9) → 2-hexyl-1,3-dioxolane (6290-20-6)

Guidance literature:

With [((Me)NN₂)NiCl]; In tetrahydrofuran; ISOPROPYLAMIDE; at -35 - 20 ℃; Inert atmosphere;

Reference yield: 96.0%

3-hept-1-enyloxy-propan-1-ol (91009-06-2) → 2-hexyl-1,3-dioxolane (6290-20-6)

Guidance literature:

With amberlyst-15;

DOI:10.1039/c39840000034

Reference yield: 92.0%

heptanal (111-71-7) + trimethyleneglycol (504-63-2) → 2-hexyl-1,3-dioxolane (6290-20-6) + 1,1-dimethoxyheptane (10032-05-0)

Guidance literature:

With trimethyl orthoformate; aminopropylated Silica-Gel hydrochloride (APSG*HCl) resin; for 15h; Yields of byproduct given; Ambient temperature;

DOI:10.1016/S0040-4020(01)91796-X

upstream raw materials:

heptanal

trimethyleneglycol

3-hept-1-enyloxy-propan-1-ol

1,3-bis(trimethylsiloxy)propane

Downstream raw materials:

3-heptyloxy-propan-1-ol

isobutene

Refernces

• 1、 Iwasaki, Takanori,Imanishi, Reiko,Shimizu, Ryohei,Kuniyasu, Hitoshi,Terao, Jun,Kambe, Nobuaki. "Copper-catalyzed alkyl-alkyl cross-coupling reactions using hydrocarbon additives: Efficiency of catalyst and roles of additives". . p. 8522 - 8532. Retrieved 2015/01/08.
• 2、 Guisan-Ceinos, Manuel,Tato, Francisco,Bunuel, Elena,Calle, Paloma,Cardenas, Diego J.. "Fe-catalysed Kumada-type alkyl-alkyl cross-coupling. Evidence for the intermediacy of Fe(i) complexes". . p. 1098 - 1104. Retrieved 2013/06/04.