Peracitol , CAS No.3343-95-1

CAS: 3343-95-1 Cat. No.: P1063197 Numéro CE: 208-406-1 PubChem CID: 101748

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

C(C(C(C(C(C(CO)O)O)O)O)O)O

IUPAC Name

heptane-1,2,3,4,5,6,7-heptol

InChIKey

OXQKEKGBFMQTML-UHFFFAOYSA-N

INCHI

1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2

Isomères SMILES

C(C(C(C(C(C(CO)O)O)O)O)O)O

CAS alternatif

527-06-0,1069-00-7,488-38-0,3343-95-1

PubChem CID

101748

Numéro NSC

1665

Termes d'entrée MeSH

D-glycero-D-galacto-heptitol;L-glycero-D-manno-heptitol;L-glycero-D-mannoheptitol;perseitol;perseitol, (L-galacto)-isomer;perseitol,. (L-glycero-D-galacto)-isomer

Taxonomic Classification

Taxonomy Tree

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

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

Propriétés chimiques et physiques

• Poids moléculaire: 212.200 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 212.09 Da
• Monoisotopic Mass: 212.09 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 137.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1