Ethyl 3-hydroxy-4-iodobutanoate - ≥95% , CAS No.159614-88-7

CAS: 159614-88-7 Cat. No.: E1046323 分子式: C₆H₁₁IO₃ 分子量: 258.05 PubChem CID: 9813802

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC(=O)CC(CI)O
• IUPAC Name: ethyl 3-hydroxy-4-iodobutanoate
• InChIKey: SMWBHOKQXGBYJN-UHFFFAOYSA-N
• INCHI: 1S/C6H11IO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3
• 異性体SMILES: CCOC(=O)CC(CI)O
• PubChem CID: 9813802
• 分子量: 258.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Secondary alcohols Iodohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl iodides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Secondary alcohol - Iodohydrin - Halohydrin - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Carbonyl group - Alkyl iodide - Alkyl halide - Alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon 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

化学的性質と物理的性質

• 分子量: 258.050 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 257.975 Da
• Monoisotopic Mass: 257.975 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1