Methyl 5-(2，2-dihydroxyacetyl)-2-hydroxybenzoate - ≥98% , CAS No.29754-58-3

CAS: 29754-58-3 Cat. No.: M690966 Summenformel: C₁₀H₁₀O₆ Molekulargewicht: 226.18 PubChem CID: 44118540

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: COC(=O)C1=C(C=CC(=C1)C(=O)C=O)O.O
• PubChem CID: 44118540
• Molekulargewicht: 226.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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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