2,2-Dimethyl-5,5-dinitro-1,3-dioxane

Base Information

• Chemical Name: 2,2-Dimethyl-5,5-dinitro-1,3-dioxane
• CAS No.: 5086-75-9
• Molecular Formula: C₆H₁₀N₂O₆
• Molecular Weight: 206.155
• NSC Number: 97043
• DSSTox Substance ID: DTXSID30294551
• Wikidata: Q82033913
• Mol file: 5086-75-9.mol

Synonyms:2,2-dimethyl-5,5-dinitro-1,3-dioxane;5086-75-9;NSC 97043;NSC97043;SCHEMBL3287242;DTXSID30294551;NSC-97043

Chemical Property of 2,2-Dimethyl-5,5-dinitro-1,3-dioxane

Chemical Property:

• Vapor Pressure: 0.000148mmHg at 25°C
• Boiling Point: 332.2°C at 760 mmHg
• Flash Point: 164.9°C
• Density: 1.39g/cm³
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 206.05388604
• Heavy Atom Count: 14
• Complexity: 239

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(OCC(CO1)([N+](=O)[O-])[N+](=O)[O-])C

Technology Process of 2,2-Dimethyl-5,5-dinitro-1,3-dioxane

There total 3 articles about 2,2-Dimethyl-5,5-dinitro-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: 92.0%

2,2-dimethyl-5-nitro-1,3-dioxane (4064-87-3) → 2,2-dimethyl-5,5-dinitro-1,3-dioxane (5086-75-9)

Guidance literature:

With sodium hydroxide; sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite; In 1,4-dioxane; water; at 25 ℃; for 1h;

DOI:10.1021/jo00210a600

Reference yield: 8.0%

2,2-dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxane (4728-14-7) → 2,2-dimethyl-5,5-dinitro-1,3-dioxane (5086-75-9)

Guidance literature:

2,2-dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxane; With sodium hydroxide; In water; at 20 ℃;

With potassium hexacyanoferrate (III); In water; at 20 ℃; for 24h;

DOI:10.1007/s11172-009-0323-9

Reference yield:

2,2-dinitro-1,3-propanediol (2736-80-3) + acetone (67-64-1) → 2,2-dimethyl-5,5-dinitro-1,3-dioxane (5086-75-9)

Guidance literature:

With toluene-4-sulfonic acid; benzene; Unter Entfernen des entstehenden Wassers;

DOI:10.1021/jo01116a603

upstream raw materials:

2,2-dinitro-1,3-propanediol

acetone

2,2-dimethyl-5-nitro-1,3-dioxane

2,2-dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxane

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