3-ethyloxetane-3-carbonitrile - ≥97% , CAS No.1414513-71-5

CAS: 1414513-71-5 Cat. No.: E174038 Peso molecular: 111.144

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCC1(COC1)C#N
• IUPAC Name: 3-ethyloxetane-3-carbonitrile
• InChIKey: DPUBRFLYKUYNDL-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO/c1-2-6(3-7)4-8-5-6/h2,4-5H2,1H3
• Isómeros SMILES: CCC1(COC1)C#N
• Peso molecular: 111.144
• Reaxy-Rn: 45317023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45317023&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: Oxacyclic compounds Nitriles Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxetane - Oxacycle - Nitrile - Carbonitrile - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 111.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 111.068 Da
• Monoisotopic Mass: 111.068 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 129.000
• 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