1,3-Dioxane-5,5-dimethanol

Base Information

• Chemical Name: 1,3-Dioxane-5,5-dimethanol
• CAS No.: 6228-25-7
• Molecular Formula: C6H12 O4
• Molecular Weight: 148.159
• Hs Code.: 2934999090
• European Community (EC) Number: 228-329-7
• UNII: 7J2K26L47G
• DSSTox Substance ID: DTXSID8044967
• Nikkaji Number: J25.375H
• Wikidata: Q27268382
• ChEMBL ID: CHEMBL3182244
• Mol file: 6228-25-7.mol

Synonyms:1,3-Dioxane-5,5-dimethanol;6228-25-7;1,3-Dioxane-5,5-diyldimethanol;[5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;UNII-7J2K26L47G;AI3-23522;DTXSID8044967;7J2K26L47G;EINECS 228-329-7;5-hydroxymethyl-1,3-dioxan-5-ylmethanol;SCHEMBL44377;CHEMBL3182244;DTXCID6024967;PENTAERYTHRITOL MONOFORMAL;M-DIOXANE-5,5-DIMETHANOL;(1,3-dioxane-5,5-diyl)dimethanol;Tox21_301652;AKOS015913466;PENTAERYTHRITOL CYCLIC MONOFORMAL;NCGC00256290-01;CAS-6228-25-7;FT-0636033;5,5-BIS(HYDROXYMETHYL)-1,3-DIOXANE;1,3-Dioxane-5,5-dimethanol, 90%, technical grade;PENTAERYTHRITOL CYCLIC ACETAL WITH FORMALDEHYDE;Q27268382;FORMALDEHYDE, CYCLIC 2,2-BIS(HYDROXYMETHYL)TRIMETHYLENE ACETAL

Chemical Property of 1,3-Dioxane-5,5-dimethanol

Chemical Property:

• Vapor Pressure: 0.000563mmHg at 25°C
• Melting Point: 58-60 °C(lit.)
• Boiling Point: 277.3°C at 760 mmHg
• PKA: 14.27±0.10(Predicted)
• Flash Point: 121.5°C
• PSA: 58.92000
• Density: 1.193g/cm³
• LogP: -1.03830
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 148.07355886
• Heavy Atom Count: 10
• Complexity: 91.9

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Dioxane-5,5-dimethanol 90%, technical grade ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(COCO1)(CO)CO
• Uses: 1,3-Dioxane-5,5-dimethanol can be used to produce composition for flexible structure.

Technology Process of 1,3-Dioxane-5,5-dimethanol

There total 6 articles about 1,3-Dioxane-5,5-dimethanol 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: 85.0%

Pentaerythritol (115-77-5) + Dimethoxymethane (109-87-5) → 5,5-bis-hydroxymethyl-[1,3]dioxane (6228-25-7) + 2,4,8,10-tetraoxaspiro[5.5]undecane (126-54-5)

Guidance literature:

Mechanism;

DOI:10.1016/S0040-4039(00)96924-7

Reference yield: 65.0%

Formaldehyd-bis(pentaerythrityl)acetal (6228-26-8) → 5,5-bis-hydroxymethyl-[1,3]dioxane (6228-25-7) + Pentaerythritol (115-77-5)

Guidance literature:

With hydrogenchloride; at 80 ℃; for 2h; Title compound not separated from byproducts;

Reference yield:

Formaldehyd-bis(pentaerythrityl)acetal (6228-26-8) → 5,5-bis-hydroxymethyl-[1,3]dioxane (6228-25-7) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + Pentaerythritol (115-77-5)

Guidance literature:

Heating; heating more than 149 deg C;

upstream raw materials:

Pentaerythritol

Dimethoxymethane

Formaldehyd-bis(pentaerythrityl)acetal

formaldehyd

Refernces

• 1、 Werle, Peter,Nonnenmacher, Gerhard,Kruse, Karsten. "Derivatives of Pentaerythritol, I. - Formaldehyde Bis(pentaerythrityl) Acetal and Tetrapentaerythritol". . p. 938 - 945. Retrieved 2007/10/02.