Isosorbide 2-acetate - ≥95% , CAS No.13042-39-2

CAS: 13042-39-2 Cat. No.: I1061872 Formula: C₈H₁₂O₅ Molecular Weight: 188.18 EC Number: 235-917-7 PubChem CID: 10856233

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1COC2C1OCC2O
• IUPAC Name: [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
• InChIKey: ASUQMWUAFHPXOG-ULAWRXDQSA-N
• INCHI: 1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
• Isomeric SMILES: CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
• PubChem CID: 10856233
• Molecular Weight: 188.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furofurans
      • Subclass Isosorbides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furofurans
• Subclass: Isosorbides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isosorbides
• Alternative Parents: Tetrahydrofurans Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isosorbide - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.
• 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: 188.180 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.068 Da
• Monoisotopic Mass: 188.068 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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