5-(2，2-di-hidroxiacetil)-2-hidroxibenzoato de metilo - ≥98% , CAS No.29754-58-3

CAS: 29754-58-3 Cat. No.: M690966 Fórmula: C₁₀H₁₀O₆ Peso molecular: 226.18 PubChem CID: 44118540

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

COC(=O)C1=C(C=CC(=C1)C(=O)C=O)O.O

IUPAC Name

methyl 2-hydroxy-5-oxaldehydoylbenzoate;hydrate

InChIKey

DREKEUSJTBCXKI-UHFFFAOYSA-N

INCHI

1S/C10H8O5.H2O/c1-15-10(14)7-4-6(9(13)5-11)2-3-8(7)12;/h2-5,12H,1H3;1H2

SMILES isoméricas

COC(=O)C1=C(C=CC(=C1)C(=O)C=O)O.O

PubChem CID

44118540

Peso molecular

226.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Phenylacetaldehydes Benzoyl derivatives Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Alpha ketoaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Phenylacetaldehyde - Benzoyl - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alpha-ketoaldehyde - Vinylogous acid - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Hydrocarbon derivative - Aldehyde - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• 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

Propriedades químicas e físicas

• Peso molecular: 226.180 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 226.048 Da
• Monoisotopic Mass: 226.048 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

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