4-oxobutanenitrile - ≥97% , CAS No.3515-93-3

CAS: 3515-93-3 Cat. No.: O680514 EC Number: 222-518-8 PubChem CID: 77049

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(CC#N)C=O
• IUPAC Name: 4-oxobutanenitrile
• InChIKey: CGFGIKNLZTZJDE-UHFFFAOYSA-N
• INCHI: 1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
• Isomeric SMILES: C(CC#N)C=O
• Alternate CAS: 3515-93-3
• PubChem CID: 77049

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-hydrogen aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-hydrogen aldehydes
• Alternative Parents: Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydrogen aldehyde - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 83.090 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 83.0371 Da
• Monoisotopic Mass: 83.0371 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 78.800
• 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