1,2-Dihydroxy-4-ketovaleric acid - ≥95% , CAS No.37520-06-2

CAS: 37520-06-2 Cat. No.: D1255490 Molecular Weight: 148.11 PubChem CID: 193261

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C(C(C(=O)O)O)O
• IUPAC Name: 2,3-dihydroxy-4-oxopentanoic acid
• InChIKey: HDGNQJMIIPXNJZ-UHFFFAOYSA-N
• INCHI: 1S/C5H8O5/c1-2(6)3(7)4(8)5(9)10/h3-4,7-8H,1H3,(H,9,10)
• Isomeric SMILES: CC(=O)C(C(C(=O)O)O)O
• PubChem CID: 193261
• Molecular Weight: 148.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Short-chain keto acids and derivatives Beta hydroxy acids and derivatives Monosaccharides Beta-hydroxy ketones Alpha hydroxy acids and derivatives Acyloins Alpha-hydroxy ketones Secondary alcohols 1,2-diols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Beta-hydroxy acid - Short-chain keto acid - Acyloin - Alpha-hydroxy acid - Beta-hydroxy ketone - Monosaccharide - Hydroxy acid - Alpha-hydroxy ketone - Secondary alcohol - 1,2-diol - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 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

Chemical and Physical Properties

• Molecular Weight: 148.110 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 148.037 Da
• Monoisotopic Mass: 148.037 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 152.000
• 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