2，4-Dihydroxy-3，3-dimethylbutanamide - ≥95% , CAS No.4417-86-1

CAS: 4417-86-1 Cat. No.: D700609 Peso molecular: 147.18 PubChem CID: 2764170

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(C)(CO)C(C(=O)N)O
• IUPAC Name: 2,4-dihydroxy-3,3-dimethylbutanamide
• InChIKey: VNQLNIMYRMBBIN-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO3/c1-6(2,3-8)4(9)5(7)10/h4,8-9H,3H2,1-2H3,(H2,7,10)
• Isómeros SMILES: CC(C)(CO)C(C(=O)N)O
• PubChem CID: 2764170
• Peso molecular: 147.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Monosaccharides
• Alternative Parents: Fatty amides Secondary alcohols Primary carboxylic acid amides Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty amide - Monosaccharide - Fatty acyl - Carboxamide group - Secondary alcohol - Primary carboxylic acid amide - Carboxylic acid derivative - Alcohol - Primary alcohol - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
• 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

• Punto de fusión (°C): 126-128°
• Peso molecular: 147.170 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 147.09 Da
• Monoisotopic Mass: 147.09 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1