5，5-Dimethylpyrrolidine-2，4-dione - ≥98% , CAS No.89464-41-5

CAS: 89464-41-5 Cat. No.: D727450 Peso molecular: 127.14 Número EC: 860-221-0 PubChem CID: 13346709

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: -0.1

Nombres e identificadores

• Sonrisas canónicas: CC1(C(=O)CC(=O)N1)C
• IUPAC Name: 5,5-dimethylpyrrolidine-2,4-dione
• InChIKey: VZRDHBPVJBGCAX-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO2/c1-6(2)4(8)3-5(9)7-6/h3H2,1-2H3,(H,7,9)
• Isómeros SMILES: CC1(C(=O)CC(=O)N1)C
• PubChem CID: 13346709
• Peso molecular: 127.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Pyrrolidine-3-ones Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - 3-pyrrolidone - 1,3-dicarbonyl compound - Pyrrolidine - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Cyclic ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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: 127.140 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 127.063 Da
• Monoisotopic Mass: 127.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 172.000
• 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