(S)-lactaldehyde - 1 M in H2O , CAS No.3913-64-2

CAS: 3913-64-2 Cat. No.: S1311312 Molecular Weight: 74.08

GRADE & PURITY 1 M in H2O

Storage

Room temperature

Specifications

Specifications & Purity

1 M in H2O

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[C@@H](C=O)O
• IUPAC Name: (2S)-2-hydroxypropanal
• InChIKey: BSABBBMNWQWLLU-VKHMYHEASA-N
• INCHI: 1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1
• Molecular Weight: 74.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-hydroxyaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-hydroxyaldehydes
• Alternative Parents: Secondary alcohols Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydroxyaldehyde - Secondary alcohol - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon.
• External Descriptors: lactaldehyde

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: 74.080 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 74.0368 Da
• Monoisotopic Mass: 74.0368 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 33.900
• 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