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

CAS: 628-73-9 Cat. No.: H157040 分子式: C₆H₁₁N 分子量: 97.16 Beilstein Registry Number: 2324 EC番号: 211-052-0

GRADE & PURITY ≥97%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

仕様と純度

≥97%(GC)

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥97%(GC)

名前と識別子

• パブケム・シド: 488181635
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181635
• カノニカル・スマイル: CCCCCC#N
• IUPAC Name: hexanenitrile
• InChIKey: AILKHAQXUAOOFU-UHFFFAOYSA-N
• INCHI: 1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
• 異性体SMILES: CCCCCC#N
• WGKドイツ: 3
• RTECS: MO3900000
• 分子量: 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
    • 分類 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 屈折率: 1.41
• 引火点（°F）: 109.4 °F
• 引火点（°C）: 43 °C
• 沸点（°C）: 160 °C
• 分子量: 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

参考文献

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]