3-Hydroxypent-4-enenitrile - ≥95%, stabilized with TBC , CAS No.27451-36-1

CAS: 27451-36-1 Cat. No.: H695070 Peso molecular: 97.12 Número EC: 827-594-1 PubChem CID: 91586

GRADE & PURITY ≥95%, stabilized with TBC

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%, stabilized with TBC

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C=CC(CC#N)O
• IUPAC Name: 3-hydroxypent-4-enenitrile
• InChIKey: PBCLOVRWBLGJQA-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
• Isómeros SMILES: C=CC(CC#N)O
• PubChem CID: 91586
• Peso molecular: 97.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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: 97.120 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 97.0528 Da
• Monoisotopic Mass: 97.0528 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 99.900
• 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