1,4-Anhydro-2-deoxy-D-erythro-pent-1-enitol - ≥95% , CAS No.96761-00-1

CAS: 96761-00-1 Cat. No.: A983782 PubChem CID: 126055

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=COC(C1O)CO
• IUPAC Name: (2R,3S)-2-(hydroxymethyl)-2,3-dihydrofuran-3-ol
• InChIKey: SGOSIWMWLVSBIC-CRCLSJGQSA-N
• INCHI: 1S/C5H8O3/c6-3-5-4(7)1-2-8-5/h1-2,4-7H,3H2/t4-,5+/m0/s1
• Isomeric SMILES: C1=CO[C@@H]([C@H]1O)CO
• Alternate CAS: 96761-00-1
• PubChem CID: 126055
• MeSH Entry Terms: 1,4-anhydro-2-deoxy-D-erythro-pent-1-enitol;ribal

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrofurans
• Alternative Parents: Secondary alcohols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydrofuran - Secondary alcohol - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrofurans. These are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
• 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: 116.110 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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