Cas no 5399-02-0 (Heptadecanenitrile)

Heptadecanenitrile is a long-chain nitrile compound with the molecular formula C??H??N. It is characterized by its high chemical stability and hydrophobic properties, making it suitable for applications in organic synthesis, lubricants, and specialty surfactants. The compound's linear alkyl chain contributes to its compatibility with nonpolar matrices, while the nitrile group offers reactivity for further functionalization. Heptadecanenitrile is often utilized as an intermediate in the production of amines, amides, and carboxylic acids through hydrolysis or reduction. Its low volatility and resistance to degradation under moderate conditions enhance its utility in industrial formulations. The compound is typically handled under standard laboratory precautions due to its mild irritant properties.
Heptadecanenitrile structure
Heptadecanenitrile structure
Product Name:Heptadecanenitrile
CAS No:5399-02-0
MF:C17H33N
MW:251.450625181198
MDL:MFCD00042635
CID:368149
PubChem ID:87570955
Update Time:2025-05-21

Heptadecanenitrile Chemical and Physical Properties

Names and Identifiers

    • Heptadecanenitrile
    • Heptadecanonitrile
    • 1-Cyanohexadecane
    • Cetyl cyanide
    • Heptadecanoic acid nitrile
    • Hexadecyl cyanide
    • Margaronitrile
    • N-HEPTADECANONITRILE
    • ZXPWFWWSCFIFII-UHFFFAOYSA-N
    • heptadecannitril
    • Heptadecanedinitrile
    • NSC3704
    • Heptadecanenitrile >=95.0% (GC)
    • Heptadecanenitrile, >=95.0% (GC)
    • SCHEMBL60687
    • 68002-65-3
    • EINECS 226-432-1
    • Nitriles, C16-18
    • NSC-3704
    • MFCD00042635
    • AI3-07618
    • NSC 3704
    • EC 268-079-6
    • H0568
    • EINECS 268-079-6
    • 5399-02-0
    • DTXSID90873467
    • FT-0708837
    • D90904
    • NS00002663
    • DTXCID208360
    • MDL: MFCD00042635
    • Inchi: 1S/C17H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-16H2,1H3
    • InChI Key: ZXPWFWWSCFIFII-UHFFFAOYSA-N
    • SMILES: N#CCCCCCCCCCCCCCCCC

Computed Properties

  • Exact Mass: 251.26149
  • Monoisotopic Mass: 251.261300057g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 14
  • Complexity: 189
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 7.5
  • Topological Polar Surface Area: 23.8

Experimental Properties

  • Color/Form: Not determined
  • Density: 0.8315
  • Melting Point: 33.0 to 36.0 deg-C
  • Boiling Point: 208°C/10mmHg(lit.)
  • Flash Point: 137.5±5.4 °C
  • Refractive Index: 1.4467
  • PSA: 23.79
  • LogP: 6.38138
  • Solubility: Not determined
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

Heptadecanenitrile Security Information

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Additional information on Heptadecanenitrile

Heptadecanenitrile: A Comprehensive Overview

Heptadecanenitrile, also known as 1-heptadecanenitrile, is a straight-chain nitrile compound with the CAS number 5399-02-0. This organic compound belongs to the class of alkyl nitriles, which are widely studied for their unique chemical properties and potential applications in various industries. The molecule consists of a 17-carbon chain with a nitrile group (-CN) at one end, making it a member of the alkylnitrile family. The structure of Heptadecanenitrile is represented by the chemical formula C??H??N, and it is a saturated compound with no double bonds or rings.

The physical properties of Heptadecanenitrile are influenced by its molecular structure. It is a colorless liquid with a faint characteristic odor. The compound has a boiling point of approximately 285°C and a melting point around -45°C, making it suitable for use in both high-temperature and low-temperature applications. Its density is about 0.8 g/cm3, which is lower than water, indicating that it is less dense and would float on water if spilled.

Heptadecanenitrile is synthesized through various methods, including the reaction of 1-heptadecanol with sodium cyanide (NaCN) in a basic medium. This reaction produces the nitrile compound along with water as a byproduct. The synthesis process is typically carried out under controlled conditions to ensure high purity and yield. Recent advancements in catalytic processes have improved the efficiency of this synthesis, reducing production costs and environmental impact.

The applications of Heptadecanenitrile are diverse and expanding due to its unique chemical properties. In the field of materials science, it is used as a precursor for the production of high-performance polymers and surfactants. Its ability to form strong intermolecular bonds makes it ideal for creating materials with enhanced mechanical and thermal properties. Additionally, Heptadecanenitrile finds application in the pharmaceutical industry as an intermediate in drug synthesis, particularly in the development of novel therapeutic agents.

In recent years, there has been growing interest in the use of Heptadecanenitrile in bio-based technologies. Researchers have explored its potential as a biosurfactant in microbial systems, where it enhances the solubility and bioavailability of hydrophobic compounds. This property has significant implications for bioremediation efforts, particularly in cleaning up oil spills and other environmental contaminants.

The environmental impact of Heptadecanenitrile has also been a focus of recent studies. While it is not classified as highly toxic, improper handling or disposal can lead to contamination of soil and water systems. Biodegradation studies have shown that certain microorganisms can metabolize this compound under specific conditions, offering a potential solution for its safe disposal.

In conclusion, Heptadecanenitrile, with its CAS number 5399-02-0, is a versatile compound with promising applications across multiple industries. Its unique chemical properties, coupled with advancements in synthesis and application techniques, continue to drive innovation in materials science, pharmaceuticals, and environmental technologies. As research into this compound progresses, new opportunities for its utilization are expected to emerge.

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