4,4'-Azobis(4-cyano-1 pentanol) - ≥95%, water≤25% , CAS No.4693-47-4

CAS: 4693-47-4 Cat. No.: A303769 Molecular Weight: 252.31

GRADE & PURITY ≥95%, water≤25%

Synonyms

4693-47-4|4,4'-Azobis(4-cyano-1-pentanol)|2,2'-(Diazene-1,2-diyl)bis(5-hydroxy-2-methylpentanenitrile)|4,4/'-Azobis(4-cyano-1-pentanol)|2-[(2-cyano-5-hydroxypentan-2-yl)diazenyl]-5-hydroxy-2-methylpentanenitrile|4,4'-azobis(4-cyanopentanol)|Azopentanon-C;

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4693-47-4 | 4, 4'-Azobis(4-cyano-1-pentanol) | 2, 2'-(Diazene-1, 2-diyl)bis(5-hydroxy-2-methylpentanenitrile) | 4, 4/'-Azobis(4-cyano-1-pentanol) | 2-[(2-cyano-5-hydroxypentan-2-yl)diazenyl]-5-hydroxy-2-methylpentanenitrile | 4, 4'-azobis(4-cyanopentanol) | Azopentanon-C;

Specifications & Purity

≥95%, water≤25%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCCO)(C#N)N=NC(C)(CCCO)C#N
• IUPAC Name: 2-[(2-cyano-5-hydroxypentan-2-yl)diazenyl]-5-hydroxy-2-methylpentanenitrile
• InChIKey: IWTIJBANDVIHPX-UHFFFAOYSA-N
• INCHI: 1S/C12H20N4O2/c1-11(9-13,5-3-7-17)15-16-12(2,10-14)6-4-8-18/h17-18H,3-8H2,1-2H3
• Isomeric SMILES: CC(CCCO)(C#N)N=NC(C)(CCCO)C#N
• Molecular Weight: 252.31
• Reaxy-Rn: 2129612
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2129612&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Azo compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Azo compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Azo compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Nitriles Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene.
• 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

• Flash Point(°C): 206.2℃
• Boil Point(°C): 417.4℃
• Molecular Weight: 252.310 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 252.159 Da
• Monoisotopic Mass: 252.159 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Hui Wang, Haiming Hu, Chunyong Zhou, Wangru Wei, Bing Fan, Haibo Wang, Shihua Dong.  (2023)  Fabrication of self-healable superhydrophobic polyurethane coating based on functional CeO2 nanoparticles for long-term anti-corrosion application.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2023.107799]