Isosorbide Dimethyl Ether - ≥98%(GC) , CAS No.5306-85-4

CAS: 5306-85-4 Cat. No.: I157534 Formula: C₈H₁₄O₄ Molecular Weight: 174.2 Beilstein Registry Number: 80854 EC Number: 226-159-8

GRADE & PURITY ≥98%(GC)

Synonyms

DMI | (3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan | (3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan | 2,5-Dimethylisosorbide | Isosorbide dimethyl ether | SA6A6V432S | 1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:

Isosorbide dimethyl ether (DMI), a sustainable solvent, is widely used in various cosmetic and pharmaceutical formulations.

Product Application：
DMI can be used as an alternative green solvent for epoxidation of cyclooctene, Baylis–Hillman reaction of isomaltulose-derived aldehydes with α,β-unsaturated ketones and also in solid-phase synthesis.
It can be used as a coalescent for water-borne paints, where it acts as a co-solvent during the water loss phase and as a coalescing agent during the film formation.

It is employed as a specialty solvent. It is a solvent for active ingredients especially DHA for sunless tanning products. It is also utilized as viscosity controlling agent.

Specifications

Synonyms

DMI | (3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan | (3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan | 2,5-Dimethylisosorbide | Isosorbide dimethyl ether | SA6A6V432S | 1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488183622

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183622

Canonical Smiles

COC1COC2C1OCC2OC

IUPAC Name

(3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

InChIKey

MEJYDZQQVZJMPP-ULAWRXDQSA-N

INCHI

1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1

Isomeric SMILES

CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC

WGK Germany

3

Molecular Weight

174.2

Beilstein

80854

Reaxy-Rn

4372223

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4372223&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furofurans
      • Subclass Isosorbides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furofurans
• Subclass: Isosorbides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isosorbides
• Alternative Parents: Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isosorbide - Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.
• 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

• Solubility: Soluble in water
• Refractive Index: n20/D 1.461 (lit.)
• Specific Rotation[α]: α21/D +96.1°, c = 2 in chloroform
• Flash Point(°F): 226°F
• Flash Point(°C): 108°C
• Boil Point(°C): 93-95 °C/0.1 mmHg (lit.)
• Melt Point(°C): -70°C
• Molecular Weight: 174.190 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 143.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1