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

Base Information

• Chemical Name: 5,5-Dimethyl-2-propyl-1,3-dioxane
• CAS No.: 876-28-8
• Molecular Formula: C₉H₁₈O₂
• Molecular Weight: 158.241
• NSC Number: 23476,6994
• DSSTox Substance ID: DTXSID00278308
• Nikkaji Number: J553.818A
• Wikidata: Q82010049
• Mol file: 876-28-8.mol

Synonyms:5,5-dimethyl-2-propyl-1,3-dioxane;876-28-8;NSC 6994;NSC 23476;NSC6994;SCHEMBL9837966;DTXSID00278308;NSC-6994;NSC23476;NSC-23476;2-Propyl-5,5-dimethyl-1,3-dioxane

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

Chemical Property:

• Vapor Pressure: 1.2mmHg at 25°C
• Boiling Point: 180.7°Cat760mmHg
• Flash Point: 60.7°C
• Density: 0.874g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 111

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1OCC(CO1)(C)C

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

There total 3 articles about 5,5-Dimethyl-2-propyl-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: 94.0%

butyraldehyde (123-72-8) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → 2-(1-propyl)-5,5-dimethyl-1,3-dioxane (876-28-8)

Guidance literature:

yttria-zirconia based Lewis acid catalyst; In chloroform; for 1h; Ambient temperature;

Reference yield:

2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane (108808-09-9) + cyclohexene (110-83-8) → 2-(1-propyl)-5,5-dimethyl-1,3-dioxane (876-28-8) + (+/-)-2-<3-(Cyclohex-2-enyl)propyl>-5,5-dimethyl-1,3-dioxane (135080-44-3)

Guidance literature:

With n-butyllithium; potassium tert-butylate; Yield given. Multistep reaction. Yields of byproduct given; 1.) pentane, 22 h, 22 deg C, 2.) 0 deg C, 1 h;

Reference yield:

→ 2-(1-propyl)-5,5-dimethyl-1,3-dioxane (876-28-8)

Guidance literature:

aus /BRN= 605291/, OCH-(CH2)2-CH3;

upstream raw materials:

2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane

cyclohexene

butyraldehyde

2,2-Dimethyl-1,3-propanediol