DL-Malic acid-2,3,3-d3 - ≥99% , CAS No.104596-63-6

CAS: 104596-63-6 Cat. No.: D932293 Molecular Weight: 137.11 EC Number: 808-591-4 PubChem CID: 71309504

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C(C(C(=O)O)O)C(=O)O
• IUPAC Name: 2,2,3-trideuterio-3-hydroxybutanedioic acid
• InChIKey: BJEPYKJPYRNKOW-FUDHJZNOSA-N
• INCHI: 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1D2,2D
• Isomeric SMILES: [2H]C([2H])(C(=O)O)C([2H])(C(=O)O)O
• PubChem CID: 71309504
• Molecular Weight: 137.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Short-chain hydroxy acids and derivatives Fatty acids and conjugates 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: Short-chain hydroxy acid - Beta-hydroxy acid - Fatty acid - Dicarboxylic acid or derivatives - Alpha-hydroxy acid - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 137.110 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 137.04 Da
• Monoisotopic Mass: 137.04 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 3
• 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