2-Hydroxyvaleronitrile - ≥95% , CAS No.5699-72-9

CAS: 5699-72-9 Cat. No.: H1061479 EC番号: 227-182-6 PubChem CID: 94313

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCC(C#N)O
• IUPAC Name: 2-hydroxypentanenitrile
• InChIKey: AANFRDGJHYLLAE-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO/c1-2-3-5(7)4-6/h5,7H,2-3H2,1H3
• 異性体SMILES: CCCC(C#N)O
• 代替CAS番号: 5699-72-9
• PubChem CID: 94313
• MeSH用語: beta-hydroxyvaleronitrile

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Organic cyanides
        • Level5 Nitriles
          • Level6 Cyanohydrins

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Nitriles
• Direct Parent: Cyanohydrins
• Alternative Parents: Secondary alcohols Alpha-hydroxynitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydroxynitrile - Secondary alcohol - Cyanohydrin - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyanohydrins. These are organic compounds containing the cyanohydrin functional group, -C(OH)CN.
• 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

化学的性質と物理的性質

• 分子量: 99.130 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 99.0684 Da
• Monoisotopic Mass: 99.0684 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 81.300
• 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