1,3-Dihydroxypropan-2-one dimer (DHAD) - ≥97% , CAS No.26776-70-5

CAS: 26776-70-5 Cat. No.: D1524642 Formula: C₆H₁₂O₆ Molecular Weight: 180.16 Beilstein Registry Number: 112910 EC Number: 693-027-8

GRADE & PURITY ≥97%

Synonyms

rel-(2R,5S)-2,5-Dihydroxy-1,4-dioxane-2,5-dimethanol | trans-2,5-Bis(hydroxymethyl)-1,4-dioxane-2,5-diol

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

1,3-Dihydroxyacetone dimer (DHAD) is formed by the condensation reaction of two DHA molecules. It appears as white crystalline powder with a sweet taste, and is easily soluble in water, ethanol, acetone and other organic solvents. DHAD remains relatively stable at pH 6.0, yet it can be converted into monomeric DHA upon dissolution or heating.

Specifications

Synonyms

rel-(2R,5S)-2,5-Dihydroxy-1,4-dioxane-2,5-dimethanol | trans-2,5-Bis(hydroxymethyl)-1,4-dioxane-2,5-diol

Specifications & Purity

≥97%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Canonical Smiles

C1C(OCC(O1)(CO)O)(CO)O

IUPAC Name

2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

InChIKey

KEQUNHIAUQQPAC-UHFFFAOYSA-N

INCHI

1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2

Isomeric SMILES

C1C(OCC(O1)(CO)O)(CO)O

WGK Germany

3

Alternate CAS

96-26-4；26776-70-5;96-26-4

Molecular Weight

180.16

Beilstein

112910

Reaxy-Rn

112910

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Hemiacetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Hemiacetal - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；air sensitive
• Boil Point(°C): 232.96 °C at 760 mmHg
• Melt Point(°C): 75-80°C
• Molecular Weight: 180.160 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 180.063 Da
• Monoisotopic Mass: 180.063 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1