Peracitol , CAS No.3343-95-1

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

Storage

Room temperature

仕様

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

代替CAS番号

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

PubChem CID

101748

NSC番号

1665

MeSH用語

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
    • 分類 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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