1，4-Anhydro-D-sorbitol - analytical standard , CAS No.27299-12-3

CAS: 27299-12-3 Cat. No.: A690932 Formule: C₆H₁₂O₅ Poids moléculaire: 164.16 Numéro CE: 248-391-9

GRADE & PURITY Analytical standard

Storage

Room temperature

Specifications

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Grade

Étalon d'analyse

Noms et identifiants

Sourires canoniques

C1C(C(C(O1)C(CO)O)O)O

IUPAC Name

(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

InChIKey

JNYAEWCLZODPBN-JGWLITMVSA-N

INCHI

1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

Isomères SMILES

C1[C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O

Poids moléculaire

164.16

Reaxy-Rn

109153

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109153&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Tetrahydrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Tetrahydrofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydrofurans
• Alternative Parents: Secondary alcohols Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetrahydrofuran - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - 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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
• 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: 164.160 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 164.068 Da
• Monoisotopic Mass: 164.068 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 128.000
• Isotope Atom Count: 0
• 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