4-(Trimethylsilyl)but-3-ynoic acid - ≥95% , CAS No.110469-24-4

CAS: 110469-24-4 Cat. No.: T932993 Molecular Weight: 156.25 EC Number: 885-539-7 PubChem CID: 20352328

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)C#CCC(=O)O
• IUPAC Name: 4-trimethylsilylbut-3-ynoic acid
• InChIKey: HUTYLAQQTJJJTA-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2Si/c1-10(2,3)6-4-5-7(8)9/h5H2,1-3H3,(H,8,9)
• Isomeric SMILES: C[Si](C)(C)C#CCC(=O)O
• PubChem CID: 20352328
• Molecular Weight: 156.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds
        • Level5 Alkylsilanes
          • Level6 Trialkylsilanes

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Alkylsilanes
• Direct Parent: Trialkylsilanes
• Alternative Parents: Organic metalloid salts Monocarboxylic acids and derivatives Haloacetylenes and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkylsilane - Haloacetylene or derivatives - Organic metalloid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylsilanes. These are organosilicon compounds containing exactly one alkyl chain attached to the silicon atom.
• 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: 156.250 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.061 Da
• Monoisotopic Mass: 156.061 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 189.000
• 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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