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

CAS: 27451-36-1 Cat. No.: H695070 Molecular Weight: 97.12 EC Number: 827-594-1 PubChem CID: 91586

GRADE & PURITY ≥95%, stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥95%, stabilized with TBC

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C=CC(CC#N)O
• PubChem CID: 91586
• Molecular Weight: 97.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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