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

CAS: 628-73-9 Cat. No.: H157040 Molecular Weight: 97.16 Beilstein Registry Number: 2324 EC Number: 211-052-0

GRADE & PURITY ≥97%(GC)

Storage

Room temperature

Shipped In

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Specifications

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488181635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181635
• Canonical Smiles: CCCCCC#N
• IUPAC Name: hexanenitrile
• InChIKey: AILKHAQXUAOOFU-UHFFFAOYSA-N
• INCHI: 1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
• Isomeric SMILES: CCCCCC#N
• WGK Germany: 3
• RTECS: MO3900000
• Molecular Weight: 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
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.41
• Flash Point(°F): 109.4 °F
• Flash Point(°C): 43 °C
• Boil Point(°C): 160 °C
• Molecular Weight: 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

References

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]