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

CAS: 628-73-9 Cat. No.: H157040 분자식: C₆H₁₁N 분자량: 97.16 Beilstein Registry Number: 2324 EC 번호: 211-052-0

GRADE & PURITY ≥97%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

사양 및 순도

≥97%(GC)

보관 조건

Room temperature

배송

FedEx DG Service

순수함

≥97%(GC)

이름과 식별자

• Pubchem Sid: 488181635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181635
• 정식 스마일: CCCCCC#N
• IUPAC Name: hexanenitrile
• InChIKey: AILKHAQXUAOOFU-UHFFFAOYSA-N
• INCHI: 1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
• 이성체 SMILES: CCCCCC#N
• WGK 독일: 3
• RTECS: MO3900000
• 분자량: 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
    • 분류 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.41
• 발화점(°F): 109.4 °F
• 발화점(°C): 43 °C
• 끓는점(°C): 160 °C
• 분자량: 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

참고 문헌

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]