3-Hydroxy-3-methylpentanedinitrile - ≥95% , CAS No.72060-94-7

CAS: 72060-94-7 Cat. No.: H1293464 Fórmula: C₆H₈N₂O Peso molecular: 124.14 Número CE: 996-420-5

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC(CC#N)(CC#N)O
• IUPAC Name: 3-hydroxy-3-methylpentanedinitrile
• InChIKey: JMYCGBHPZNFSLX-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O/c1-6(9,2-4-7)3-5-8/h9H,2-3H2,1H3
• Peso molecular: 124.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Nitriles Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

Propriedades químicas e físicas

• Peso molecular: 124.140 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 124.064 Da
• Monoisotopic Mass: 124.064 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 162.000
• 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