1-[2-Hydroxy-5-(2-hydroxyethyl)phenyl]-ethanone , CAS No.58282-51-2

CAS: 58282-51-2 Cat. No.: H1266474 Summenformel: C₁₀H₁₂O₃ Molekulargewicht: 180.2 PubChem CID: 12769807

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CC(=O)C1=C(C=CC(=C1)CCO)O

IUPAC Name

1-[2-hydroxy-5-(2-hydroxyethyl)phenyl]ethanone

InChIKey

CIGAEGPITWAFGF-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-7(12)9-6-8(4-5-11)2-3-10(9)13/h2-3,6,11,13H,4-5H2,1H3

Isomere SMILES

CC(=O)C1=C(C=CC(=C1)CCO)O

PubChem CID

12769807

Molekulargewicht

180.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Tyrosols Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Primary alcohols Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Tyrosol derivative - Tyrosol - Acetophenone - Benzoyl - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Hydrocarbon derivative - Organic oxide - Aldehyde - Primary alcohol - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 180.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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