Silane, ((4-(4-propyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl- , CAS No.108613-97-4

CAS: 108613-97-4 Cat. No.: S951421 Molecular Weight: 330.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#C[Si](C)(C)C
• IUPAC Name: trimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
• InChIKey: FMLJQWIMQVSUMF-UHFFFAOYSA-N
• INCHI: 1S/C19H26O3Si/c1-5-11-18-13-20-19(21-14-18,22-15-18)17-8-6-16(7-9-17)10-12-23(2,3)4/h6-9H,5,11,13-15H2,1-4H3
• Molecular Weight: 330.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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 Trialkylsilanes Oxacyclic compounds Organic metalloid salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ortho ester - Carboxylic acid orthoester - Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Trialkylsilane - Orthocarboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Hydrocarbon derivative - Organosilicon compound - Alkylsilane - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 330.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 330.165 Da
• Monoisotopic Mass: 330.165 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 463.000
• 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

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