4-t-Butyl-1-phenyl-2,6,7-trioxabicyclo(2.2.2)octane - ≥95% , CAS No.70637-05-7

CAS: 70637-05-7 Cat. No.: T949941 Peso molecular: 248.320

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C12COC(OC1)(OC2)C3=CC=CC=C3
• IUPAC Name: 4-tert-butyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
• InChIKey: YXVNWLKUIGTVIH-UHFFFAOYSA-N
• INCHI: 1S/C15H20O3/c1-13(2,3)14-9-16-15(17-10-14,18-11-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
• Peso molecular: 248.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ortho esters

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ortho esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho esters
• Alternative Parents: Carboxylic acid orthoesters Benzene and substituted derivatives 1,3-dioxanes Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ortho ester - Carboxylic acid orthoester - Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Orthocarboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ortho esters. These are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H).
• 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

Propiedades químicas y físicas

• Peso molecular: 248.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.141 Da
• Monoisotopic Mass: 248.141 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 288.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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