(S)-methyl 3,4-dihydroxybutanoate - ≥98% , CAS No.90414-36-1

CAS: 90414-36-1 Cat. No.: S1365693 Molecular Weight: 134.13 PubChem CID: 5325252

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(CO)O
• IUPAC Name: methyl (3S)-3,4-dihydroxybutanoate
• InChIKey: KCKWOJWPEXHLOQ-BYPYZUCNSA-N
• INCHI: 1S/C5H10O4/c1-9-5(8)2-4(7)3-6/h4,6-7H,2-3H2,1H3/t4-/m0/s1
• Isomeric SMILES: COC(=O)C[C@@H](CO)O
• PubChem CID: 5325252
• Molecular Weight: 134.13

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: Fatty acid methyl esters Methyl esters Secondary alcohols 1,2-diols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl ester - 1,2-diol - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - 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: 134.130 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 134.058 Da
• Monoisotopic Mass: 134.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 91.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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