Cas no 31968-54-4 (1-Hexanol, 6-nitro-)

1-Hexanol, 6-nitro- is a nitro-substituted primary alcohol with the molecular formula C?H??NO?. This compound is characterized by the presence of a hydroxyl group at the terminal carbon and a nitro group at the sixth position, imparting unique reactivity and solubility properties. It serves as a versatile intermediate in organic synthesis, particularly in the preparation of nitroalkanes, esters, and other derivatives. The compound's balanced polarity allows for applications in specialty solvents and as a precursor in pharmaceutical and agrochemical research. Its defined structure ensures consistent performance in synthetic pathways, making it a valuable reagent for controlled functionalization reactions.
1-Hexanol, 6-nitro- structure
1-Hexanol, 6-nitro- structure
Product Name:1-Hexanol, 6-nitro-
CAS No:31968-54-4
MF:C6H13NO3
MW:147.172322034836
MDL:MFCD28361424
CID:1449136
PubChem ID:11105508
Update Time:2025-10-31

1-Hexanol, 6-nitro- Chemical and Physical Properties

Names and Identifiers

    • 1-Hexanol, 6-nitro-
    • MFCD28361424
    • 31968-54-4
    • 6-nitro-1-hexanol
    • SCHEMBL1199470
    • 6-nitrohexan-1-ol
    • SY266580
    • MDL: MFCD28361424
    • Inchi: 1S/C6H13NO3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2
    • InChI Key: SQBSQQUIASSUGB-UHFFFAOYSA-N
    • SMILES: OCCCCCC[N+](=O)[O-]

Computed Properties

  • Exact Mass: 147.08959
  • Monoisotopic Mass: 147.08954328g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 5
  • Complexity: 89.5
  • 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
  • XLogP3: 0.8
  • Topological Polar Surface Area: 66?2

Experimental Properties

  • PSA: 63.37

1-Hexanol, 6-nitro- Pricemore >>

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Additional information on 1-Hexanol, 6-nitro-

Introduction to 1-Hexanol, 6-nitro- (CAS No. 31968-54-4)

1-Hexanol, 6-nitro- is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research due to its unique structural and functional properties. This compound, identified by its Chemical Abstracts Service (CAS) number 31968-54-4, represents a derivative of hexanol with a nitro group strategically positioned at the 6th carbon atom. Such modifications in molecular structure often lead to altered reactivity, solubility, and potential applications across various scientific domains.

The nitro group, characterized by its strong electron-withdrawing effect, introduces distinct chemical behavior to the molecule. This modification not only influences the compound's physical properties but also opens up avenues for further chemical transformations and functionalization. In recent years, the study of nitroalkanes has seen considerable growth, particularly in the context of drug development and material science.

One of the most compelling aspects of 1-Hexanol, 6-nitro- is its utility as a building block in organic synthesis. The presence of both an alcohol and a nitro group provides multiple reactive sites, enabling chemists to design complex molecules with tailored properties. For instance, the nitro group can be reduced to an amine, while the hydroxyl group can participate in esterification or ether formation reactions. These transformations make 1-Hexanol, 6-nitro- a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals.

In the pharmaceutical industry, nitro compounds have long been recognized for their therapeutic potential. The nitro group's ability to undergo reduction to an amine has been exploited in the development of various drugs that target bacterial infections and other diseases. While 1-Hexanol, 6-nitro- itself may not be directly used as a drug, its derivatives could serve as precursors for more complex pharmacophores. Researchers are exploring its potential in designing novel antimicrobial agents and anti-inflammatory compounds.

The structural motif of 1-Hexanol, 6-nitro- also finds relevance in material science applications. Nitro-substituted alcohols can be incorporated into polymers to enhance their mechanical strength or thermal stability. Additionally, these compounds may act as intermediates in the synthesis of dyes and pigments due to their ability to form stable complexes with metal ions and other chromophores.

Recent advancements in computational chemistry have further illuminated the reactivity patterns of 1-Hexanol, 6-nitro-. Molecular modeling studies suggest that this compound exhibits unique electronic properties that could make it useful in catalysis and photochemical processes. By understanding its interaction with different catalysts or under various lighting conditions, scientists may uncover new synthetic pathways or industrial applications.

The environmental impact of using 1-Hexanol, 6-nitro- as an intermediate also warrants consideration. While nitro compounds can be potent pollutants if not handled properly, modern green chemistry principles offer strategies to mitigate their environmental footprint. For example, catalytic reduction processes can minimize waste generation during synthesis. Furthermore, biodegradable derivatives of this compound could be developed to reduce long-term ecological concerns.

In conclusion,1-Hexanol, 6-nitro- (CAS No. 31968-54-4) represents a versatile chemical entity with broad applications across multiple scientific disciplines. Its unique structural features make it a valuable intermediate for synthetic chemists working on pharmaceuticals and materials science. As research continues to uncover new methodologies for utilizing nitro compounds,1-Hexanol, 6-nitro- is likely to remain a key player in advancing both academic knowledge and industrial innovation.

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