D-Mannitol-1-¹³C - ≥99 atom% 13C , CAS No.132202-29-0

CAS: 132202-29-0 Cat. No.: D473824 Peso molecular: 183.16

GRADE & PURITY ≥99 atom% 13C

Synonyms

D-Mannitol-1-13C | (2R,3R,4R,5R)-(113C)hexane-1,2,3,4,5,6-hexol | D-(1-~13~C)Mannitol | D-Mannitol-1-13C, 99 atom % 13C | D-Mannitol-13C | HY-N0378S1 | D-[1-13C]mannitol | DTXSID80745801

Storage

Room temperature

Specifications

Sinónimos

D-Mannitol-1-13C | (2R, 3R, 4R, 5R)-(113C)hexane-1, 2, 3, 4, 5, 6-hexol | D-(1-~13~C)Mannitol | D-Mannitol-1-13C, 99 atom % 13C | D-Mannitol-13C | HY-N0378S1 | D-[1-13C]mannitol | DTXSID80745801

Especificaciones y pureza

≥99 atom% 13C

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99 atom% 13C

Nombres e identificadores

• Sonrisas canónicas: C(C(C(C(C(CO)O)O)O)O)O
• IUPAC Name: (2R,3R,4R,5R)-(113C)hexane-1,2,3,4,5,6-hexol
• InChIKey: FBPFZTCFMRRESA-CCCNNFAYSA-N
• INCHI: 1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1/i1+1
• Isómeros SMILES: C([C@H]([C@H]([C@@H]([C@@H]([13CH2]O)O)O)O)O)O
• Peso molecular: 183.16
• Reaxy-Rn: 8496933
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8496933&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar alcohols
• Alternative Parents: Monosaccharides Secondary alcohols Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sugar alcohol - Monosaccharide - Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 183.160 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 183.082 Da
• Monoisotopic Mass: 183.082 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 1
• 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