2',3'-Dimethyl-3-(3,4-dimethylphenyl)propiophenone , CAS No.898779-32-3

CAS: 898779-32-3 Cat. No.: D936402 Formule: C₁₉H₂₂O Poids moléculaire: 266.384 PubChem CID: 24726450

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CC1=C(C(=CC=C1)C(=O)CCC2=CC(=C(C=C2)C)C)C
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)propan-1-one
• InChIKey: YAHISIFZAOUZIO-UHFFFAOYSA-N
• INCHI: 1S/C19H22O/c1-13-8-9-17(12-15(13)3)10-11-19(20)18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3
• Isomères SMILES: CC1=C(C(=CC=C1)C(=O)CCC2=CC(=C(C=C2)C)C)C
• PubChem CID: 24726450
• Poids moléculaire: 266.384

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones o-Xylenes Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Xylene - O-xylene - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 266.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 266.167 Da
• Monoisotopic Mass: 266.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 322.000
• 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