2，5-Anhydro-D-mannitol - ≥97% , CAS No.41107-82-8

CAS: 41107-82-8 Cat. No.: A694430 Molecular Weight: 164.16 EC Number: 255-221-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C1C(C(C(O1)CO)O)O)O
• IUPAC Name: (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• InChIKey: MCHWWJLLPNDHGL-KVTDHHQDSA-N
• INCHI: 1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
• Isomeric SMILES: C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O
• WGK Germany: 3
• Molecular Weight: 164.16
• Reaxy-Rn: 15056685
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15056685&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 C-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: C-glycosyl compounds
• Alternative Parents: Pentoses Tetrahydrofurans Secondary alcohols Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: C-glycosyl compound - Pentose monosaccharide - Monosaccharide - Tetrahydrofuran - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
• 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

• Refractive Index: n20D1.56 (Predicted)
• Specific Rotation[α]: α20/D +56.7°, c = 1 in water
• Boil Point(°C): 416.24° C at 760 mmHg (Predicted)
• Melt Point(°C): 101-103° C (lit.)
• Molecular Weight: 164.160 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 164.068 Da
• Monoisotopic Mass: 164.068 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 114.000
• 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