Cas no 61735-43-1 (Thiocyanic acid, 1-methylbutyl ester)

Thiocyanic acid, 1-methylbutyl ester (CAS: [insert if known]), is an organic thiocyanate ester with the molecular formula C6H11NS. This compound is characterized by its thiocyanate functional group (–SCN) bonded to a 1-methylbutyl moiety, imparting reactivity useful in organic synthesis and specialty chemical applications. Its moderate volatility and solubility in common organic solvents make it suitable for use as an intermediate in agrochemicals, pharmaceuticals, and polymer modification. The ester's structural flexibility allows for selective reactivity in nucleophilic substitutions or cross-coupling reactions. Proper handling is required due to potential sensitivity to hydrolysis and thermal decomposition. Storage under inert conditions is recommended to maintain stability.
Thiocyanic acid, 1-methylbutyl ester structure
61735-43-1 structure
Product Name:Thiocyanic acid, 1-methylbutyl ester
CAS No:61735-43-1
MF:C6H11NS
MW:129.2232401371
CID:468083
PubChem ID:2761394
Update Time:2025-06-14

Thiocyanic acid, 1-methylbutyl ester Chemical and Physical Properties

Names and Identifiers

    • Thiocyanic acid, 1-methylbutyl ester
    • pentan-2-yl thiocyanate
    • 2-Pentyl thiocyanate
    • AC1MC4UJ
    • AG-A-45196
    • CTK2D3527
    • MolPort-000-160-055
    • OR1087
    • pentan-2-ylsulfanylcarbonitrile
    • AKOS006343084
    • DTXSID00375740
    • 61735-43-1
    • 2-Thiocyanatopentane
    • MFCD06797744
    • MDL: MFCD06797744
    • Inchi: 1S/C6H11NS/c1-3-4-6(2)8-5-7/h6H,3-4H2,1-2H3
    • InChI Key: GVXHMJVSAWJUMW-UHFFFAOYSA-N
    • SMILES: S(C#N)C(C)CCC

Computed Properties

  • Exact Mass: 129.06133
  • Monoisotopic Mass: 129.061
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 3
  • Complexity: 91.9
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 49.1?2

Experimental Properties

  • PSA: 23.79

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Additional information on Thiocyanic acid, 1-methylbutyl ester

Comprehensive Overview of Thiocyanic acid, 1-methylbutyl ester (CAS No. 61735-43-1)

Thiocyanic acid, 1-methylbutyl ester (CAS No. 61735-43-1) is an organic compound belonging to the class of thiocyanate esters. This chemical is characterized by its unique molecular structure, which includes a thiocyanate group (-SCN) attached to a 1-methylbutyl moiety. The compound has garnered attention in various industrial and research applications due to its versatile chemical properties. In recent years, the demand for specialized esters like Thiocyanic acid, 1-methylbutyl ester has increased, particularly in the fields of agrochemicals, pharmaceuticals, and material science.

The nomenclature of this compound often leads to queries such as "What is Thiocyanic acid, 1-methylbutyl ester used for?" or "Is Thiocyanic acid, 1-methylbutyl ester safe?". These questions reflect the growing interest in understanding its applications and safety profile. The compound's CAS No. 61735-43-1 serves as a unique identifier, ensuring accurate referencing in scientific literature and regulatory documents. Researchers frequently search for "synthesis of Thiocyanic acid, 1-methylbutyl ester" or "physical properties of CAS 61735-43-1," highlighting the need for detailed technical data.

From a chemical perspective, Thiocyanic acid, 1-methylbutyl ester exhibits notable reactivity, making it useful in synthetic chemistry. Its thiocyanate group can participate in nucleophilic substitution reactions, enabling the formation of more complex molecules. This property is particularly valuable in the development of novel agrochemicals, where thiocyanate derivatives are explored for their potential as plant growth regulators or pest control agents. The compound's 1-methylbutyl chain also contributes to its lipophilicity, influencing its solubility and interaction with biological systems.

In the pharmaceutical industry, derivatives of Thiocyanic acid are investigated for their bioactive properties. While Thiocyanic acid, 1-methylbutyl ester itself may not be a direct drug candidate, its structural features inspire the design of new therapeutic agents. Searches like "Thiocyanic acid derivatives in medicine" or "biological activity of CAS 61735-43-1" indicate a strong interest in its potential health-related applications. However, rigorous testing and regulatory approvals are essential before any such uses can be realized.

Environmental and safety considerations are another hot topic surrounding Thiocyanic acid, 1-methylbutyl ester. Users often inquire about "environmental impact of Thiocyanic acid esters" or "handling precautions for CAS 61735-43-1." Proper storage, handling, and disposal protocols are critical to minimize risks associated with this compound. Material Safety Data Sheets (MSDS) provide comprehensive guidelines, emphasizing the importance of workplace safety and environmental protection.

The analytical characterization of Thiocyanic acid, 1-methylbutyl ester involves techniques such as gas chromatography-mass spectrometry (GC-MS) and nuclear magnetic resonance (NMR) spectroscopy. These methods help confirm its purity and structural integrity, addressing common queries like "how to analyze Thiocyanic acid, 1-methylbutyl ester." Researchers also explore its stability under various conditions, which is vital for ensuring consistent performance in end-use applications.

In conclusion, Thiocyanic acid, 1-methylbutyl ester (CAS No. 61735-43-1) is a compound of significant interest across multiple industries. Its unique chemical properties, coupled with its potential applications, make it a subject of ongoing research and development. By addressing frequently asked questions and highlighting its relevance to current trends, this overview aims to provide a balanced and informative perspective on this specialized ester.

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