Diethyl acetoxymalonate , CAS No.5468-23-5

CAS: 5468-23-5 Cat. No.: D1065339 分子式: C₉H₁₄O₆ 分子量: 218.21 PubChem CID: 79603

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCOC(=O)C(C(=O)OCC)OC(=O)C
• IUPAC Name: diethyl 2-acetyloxypropanedioate
• InChIKey: XZFLUEMBCUUTKI-UHFFFAOYSA-N
• INCHI: 1S/C9H14O6/c1-4-13-8(11)7(15-6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
• 異性体SMILES: CCOC(=O)C(C(=O)OCC)OC(=O)C
• PubChem CID: 79603
• 分子量: 218.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Monosaccharides 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - 1,3-dicarbonyl compound - Monosaccharide - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl 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: 218.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 218.079 Da
• Monoisotopic Mass: 218.079 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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