D-Mannoheptulose - ≥98% , CAS No.3615-44-9

CAS: 3615-44-9 Cat. No.: D693510 Molecular Weight: 210.18 Beilstein Registry Number: 1726433 EC Number: 222-795-5 PubChem CID: 12600

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• pKa: pKa: 11.38 (Predicted)

Names and Identifiers

• Canonical Smiles: C(C(C(C(C(C(=O)CO)O)O)O)O)O
• IUPAC Name: (3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
• InChIKey: HSNZZMHEPUFJNZ-QMTIVRBISA-N
• INCHI: 1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1
• Isomeric SMILES: C([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O
• WGK Germany: 2
• PubChem CID: 12600
• Molecular Weight: 210.18
• Beilstein: 1726433

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Heptoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Heptoses
• Alternative Parents: Beta-hydroxy ketones Acyloins Alpha-hydroxy ketones Secondary alcohols Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Heptose monosaccharide - Beta-hydroxy ketone - Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Polyol - Organic oxide - Hydrocarbon derivative - Primary alcohol - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity.
• External Descriptors: D-manno-heptulose

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: n20D1.64 (Predicted)
• Boil Point(°C): ~471.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 148-150° C
• Molecular Weight: 210.180 g/mol
• XLogP3: -3.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 210.074 Da
• Monoisotopic Mass: 210.074 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 183.000
• 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