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

CAS: 41107-82-8 Cat. No.: A694430 Fórmula: C₆H₁₂O₅ Peso molecular: 164.16 Número CE: 255-221-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: 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
• SMILES isoméricas: C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O
• WGK Alemanha: 3
• Peso molecular: 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
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 C-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: n20D1.56 (Predicted)
• Rotação específica [α]: α20/D +56.7°, c = 1 in water
• Ponto de ebulição (°C): 416.24° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 101-103° C (lit.)
• Peso molecular: 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