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

Base Information

• Chemical Name: 5,5-Dimethyl-1,3-dioxane-2-ethanol
• CAS No.: 116141-68-5
• Molecular Formula: C8H16 O3
• Molecular Weight: 160.21
• DSSTox Substance ID: DTXSID40400606
• Wikidata: Q82203620
• Mol file: 116141-68-5.mol

Synonyms:5,5-Dimethyl-1,3-dioxane-2-ethanol;116141-68-5;2-(5,5-dimethyl-1,3-dioxan-2-yl)ethanol;2-(5,5-dimethyl-1,3-dioxan-2-yl)ethan-1-ol;1,3-Dioxane-2-ethanol, 5,5-dimethyl-;starbld0008091;SCHEMBL712301;DTXSID40400606;AKOS015912791;5,5-Dimethyl-1,3-dioxane-2-ethanol, 99%;J-003389

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

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Refractive Index: n20/D 1.45(lit.)
• Boiling Point: 227.1°C at 760 mmHg
• PKA: 15.05±0.10(Predicted)
• Flash Point: 225 °F
• PSA: 38.69000
• Density: 1.031 g/mL at 25 °C(lit.)
• LogP: 0.76790
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 160.109944368
• Heavy Atom Count: 11
• Complexity: 113

Purity/Quality:

99.90% ^*data from raw suppliers

5,5-DIMETHYL-1,3-DIOXANE-2-ETHANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(COC(OC1)CCO)C

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

There total 4 articles about 5,5-Dimethyl-1,3-dioxane-2-ethanol 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: 91.6%

2-<2-(benzyloxy)ethyl>-5,5-dimethyl-1,3-dioxane (116376-29-5) → 2-(2-hydroxyethyl)-5,5-dimethyl-1,3-dioxane (116141-68-5)

Guidance literature:

With ammonia; sodium; In tetrahydrofuran; tert-butyl alcohol; for 0.25h;

DOI:10.1021/jo00256a023

Reference yield: 86.0%

Ethyl 5,5-dimethyl-1,3-dioxan-2-acetate (116140-97-7) → 2-(2-hydroxyethyl)-5,5-dimethyl-1,3-dioxane (116141-68-5)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 0.0833333h; Heating;

DOI:10.1055/s-1988-27541

Reference yield:

2,2-Dimethyl-1,3-propanediol (126-30-7) → 2-(2-hydroxyethyl)-5,5-dimethyl-1,3-dioxane (116141-68-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / 4 Angstroem molecular sieves / CHCl₃ / 52 h / Heating

2: 88 percent / H₂ / 10percent Pd-C / ethanol / 2 h / Ambient temperature

With 4 A molecular sieve; hydrogen; palladium on activated charcoal; In ethanol; chloroform;

upstream raw materials:

2-<2-(benzyloxy)ethyl>-5,5-dimethyl-1,3-dioxane

Ethyl 5,5-dimethyl-1,3-dioxan-2-acetate

2,2-Dimethyl-1,3-propanediol

Downstream raw materials:

DL-4,5-di-O-benzyl-6-O-<2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl>-2,3-O-isopropylidene-myo-inositol

<5(R)>-L-4-O-benzyl-2,3-O-isopropylidene-6-O-<2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl>-5-O-(phenylethyl)-myo-inositol

<2(R)>-L-3-O-benzyl-4,5-O-isopropylidene-6-O-<2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl>-2-O-(phenylethyl)-muco-inositol

<5(R)>-D-4-O-benzyl-2,3-O-isopropylidene-6-O-<2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl>-5-O-(phenylethyl)-myo-inositol