3-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one - ≥95% , CAS No.136196-47-9

CAS: 136196-47-9 Cat. No.: H1061190 Peso molecular: 259.32 PubChem CID: 54353627

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1O)OC)C(=O)CCO
• IUPAC Name: 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
• InChIKey: UHOAHNLBCNGCHE-UHFFFAOYSA-N
• INCHI: 1S/C11H14O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,12,14H,3-4H2,1-2H3
• Isómeros SMILES: COC1=CC(=CC(=C1O)OC)C(=O)CCO
• PubChem CID: 54353627
• Peso molecular: 259.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Methoxyphenols Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Beta-hydroxy ketones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenol - Alkyl aryl ether - Beta-hydroxy ketone - Benzenoid - Monocyclic benzene moiety - Ether - Alcohol - Primary alcohol - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 226.230 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.084 Da
• Monoisotopic Mass: 226.084 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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: 1