Hexanenitrile - ≥97%(GC) , CAS No.628-73-9

CAS: 628-73-9 Cat. No.: H157040 Peso molecular: 97.16 Beilstein Registry Number: 2324 Número EC: 211-052-0

GRADE & PURITY ≥97%(GC)

Storage

Room temperature

Shipped In

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Specifications

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

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Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488181635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181635
• Sonrisas canónicas: CCCCCC#N
• IUPAC Name: hexanenitrile
• InChIKey: AILKHAQXUAOOFU-UHFFFAOYSA-N
• INCHI: 1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
• Isómeros SMILES: CCCCCC#N
• WGK Alemania: 3
• RTECS: MO3900000
• Peso molecular: 97.16
• Beilstein: 2324
• Reaxy-Rn: 1633601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

• Índice de refracción: 1.41
• Punto de inflamación (°F): 109.4 °F
• Punto de inflamación (°C): 43 °C
• Punto de ebullición (°C): 160 °C
• Peso molecular: 97.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 97.0891 Da
• Monoisotopic Mass: 97.0891 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 67.500
• 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

Referencias

1. Huiru Yang, Linyuan Zhou, Honggang Chen, Yan Zeng, Dan Li, Changwei Hu.  (2023)  Efficient hydrogenation of aliphatic acyclic amides to amines by bimetallic NiMo nitrides via heterogeneous catalysis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.145374]

2. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun.  (2025)  Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c00668]