2-Ethyl-3-hydroxybutanedioic acid - ≥95% , CAS No.16048-76-3

CAS: 16048-76-3 Cat. No.: E1264632 Fórmula: C₆H₁₀O₅ Peso molecular: 162.14 Número CE: 809-204-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCC(C(C(=O)O)O)C(=O)O
• IUPAC Name: 2-ethyl-3-hydroxybutanedioic acid
• InChIKey: JUCRENBZZQKFGK-UHFFFAOYSA-N
• INCHI: 1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)
• Peso molecular: 162.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxy fatty acids
• Alternative Parents: Short-chain hydroxy acids and derivatives Methyl-branched fatty acids Beta hydroxy acids and derivatives Monosaccharides Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Secondary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Short-chain hydroxy acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
• External Descriptors: 2-hydroxydicarboxylic acid

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

Propriedades químicas e físicas

• Peso molecular: 162.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 162.053 Da
• Monoisotopic Mass: 162.053 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1