1,1-diethoxy-2-iodoethane , CAS No.51806-20-3

CAS: 51806-20-3 Cat. No.: D669686 分子式: C₆H₁₃IO₂ 分子量: 244.07 EC番号: 825-795-9 PubChem CID: 12504791

Storage

Room temperature

Specifications

保管条件

Room temperature

製品の性質

• ALogP: 1.9

名前と識別子

• カノニカル・スマイル: CCOC(CI)OCC
• IUPAC Name: 1,1-diethoxy-2-iodoethane
• InChIKey: FWNJFIHTBFQKJD-UHFFFAOYSA-N
• INCHI: 1S/C6H13IO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
• 異性体SMILES: CCOC(CI)OCC
• PubChem CID: 12504791
• 分子量: 244.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Organoiodides Hydrocarbon derivatives Alkyl iodides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Alkyl iodide - Alkyl halide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
• 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

化学的性質と物理的性質

• 分子量: 244.070 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 243.996 Da
• Monoisotopic Mass: 243.996 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 53.000
• 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