2，3-dihydroxy-3-methylbutanoic acid - ≥95% , CAS No.1756-18-9

CAS: 1756-18-9 Cat. No.: D693315 Molecular Weight: 134.13 EC Number: 821-245-7 PubChem CID: 677

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: -0.9

Names and Identifiers

• Canonical Smiles: CC(C)(C(C(=O)O)O)O
• IUPAC Name: 2,3-dihydroxy-3-methylbutanoic acid
• InChIKey: JTEYKUFKXGDTEU-UHFFFAOYSA-N
• INCHI: 1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)
• Isomeric SMILES: CC(C)(C(C(=O)O)O)O
• PubChem CID: 677
• Molecular Weight: 134.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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 Monosaccharides Alpha hydroxy acids and derivatives Tertiary alcohols Secondary alcohols 1,2-diols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain hydroxy acid - Hydroxy fatty acid - Alpha-hydroxy acid - Hydroxy acid - Monosaccharide - Tertiary alcohol - 1,2-diol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aliphatic acyclic compound
• Description: 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: dihydroxy monocarboxylic 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

Chemical and Physical Properties

• Molecular Weight: 134.130 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 134.058 Da
• Monoisotopic Mass: 134.058 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 118.000
• 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