Peracitol , CAS No.3343-95-1

CAS: 3343-95-1 Cat. No.: P1063197 EC Number: 208-406-1 PubChem CID: 101748

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C(C(C(C(C(C(CO)O)O)O)O)O)O
• Alternate CAS: 527-06-0,1069-00-7,488-38-0,3343-95-1
• PubChem CID: 101748
• NSC Number: 1665
• MeSH Entry Terms: 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
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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