4-(Dimetilamino)butan-2-ona - ≥95% , CAS No.2543-57-9

CAS: 2543-57-9 Cat. No.: B698017 Peso molecular: 115.17 Número EC: 844-877-5 PubChem CID: 546913

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: CC(=O)CCN(C)C
• IUPAC Name: 4-(dimethylamino)butan-2-one
• InChIKey: WQVAMFRPCWXWSS-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3
• Isómeros SMILES: CC(=O)CCN(C)C
• PubChem CID: 546913
• Peso molecular: 115.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-amino ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-amino ketones
• Alternative Parents: Trialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-aminoketone - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 115.170 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 115.1 Da
• Monoisotopic Mass: 115.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 78.600
• 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