Cas no 111510-96-4 (2-BUTYL-5-METHYLTHIOPHENE)

2-Butyl-5-methylthiophene is a heterocyclic organic compound featuring a thiophene ring substituted with a butyl group at the 2-position and a methyl group at the 5-position. This compound is primarily utilized as an intermediate in organic synthesis, particularly in the production of pharmaceuticals, agrochemicals, and specialty chemicals. Its structural properties make it valuable for constructing complex molecules due to the reactivity of the thiophene ring and the versatility of its alkyl substituents. The compound exhibits good stability under standard conditions, facilitating handling and storage. Its well-defined molecular structure ensures consistent performance in synthetic applications, making it a reliable choice for research and industrial processes.
2-BUTYL-5-METHYLTHIOPHENE structure
2-BUTYL-5-METHYLTHIOPHENE structure
Product Name:2-BUTYL-5-METHYLTHIOPHENE
CAS No:111510-96-4
MF:C9H14S
MW:154.272461414337
CID:91383
PubChem ID:528246
Update Time:2025-05-26

2-BUTYL-5-METHYLTHIOPHENE Chemical and Physical Properties

Names and Identifiers

    • 2-BUTYL-5-METHYLTHIOPHENE
    • 2-N-BUTYL-5-METHYLTHIOPHENE
    • 2-methyl-5-butylthiophene
    • Thiophene,2-butyl-5-methyl
    • AKOS015914552
    • Thiophene, 2-butyl-5-methyl
    • 111510-96-4
    • ?2-Butyl-5-methylthiophene
    • Thiophene,2-butyl-5-methyl-
    • SCHEMBL9479561
    • MFCD00091566
    • DTXSID30335978
    • GVCKDFUWZSZTLQ-UHFFFAOYSA-N
    • CS-0451179
    • FT-0642729
    • 2-butyl-5-methyl thiophene
    • DB-040982
    • DTXCID10287067
    • MDL： MFCD00091566
    • Inchi： 1S/C9H14S/c1-3-4-5-9-7-6-8(2)10-9/h6-7H,3-5H2,1-2H3
    • InChI Key： GVCKDFUWZSZTLQ-UHFFFAOYSA-N
    • SMILES： S1C(C)=CC=C1CCCC

Computed Properties

  • Exact Mass: 154.08200
  • Monoisotopic Mass: 154.08162162g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 3
  • Complexity: 90.7
  • 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: 3.7
  • Topological Polar Surface Area: 28.2?2

Experimental Properties

  • Color/Form: Colorless or grayish yellow liquid
  • Density: 0.958
  • Boiling Point: 200.6°Cat760mmHg
  • Flash Point: 52.4°C
  • Refractive Index: 1.511
  • PSA: 28.24000
  • LogP: 3.39910
  • Solubility: Insoluble in water

2-BUTYL-5-METHYLTHIOPHENE Security Information

  • Safety Instruction： S24/25
  • Safety Term：S24/25
  • Packing Group：III
  • PackingGroup：III
  • Packing Group：III

2-BUTYL-5-METHYLTHIOPHENE Customs Data

  • HS CODE：2934999090
  • Customs Data：

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2-BUTYL-5-METHYLTHIOPHENE Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
abcr
AB147020-1 g
2-n-Butyl-5-methylthiophene; 97%
 111510-96-4
1g
 €40.50 2021-09-16
abcr
AB147020-5 g
2-n-Butyl-5-methylthiophene; 97%
 111510-96-4
5g
 €69.10 2021-09-16
abcr
AB147020-25 g
2-n-Butyl-5-methylthiophene; 97%
 111510-96-4
25g
 €195.00 2021-09-16
A FA AI SHA ， SAI MO FEI SHI ER KE JI QI XIA GONG SI
B24943-1g
2-n-Butyl-5-methylthiophene, 97%
 111510-96-4 97%
1g
 ￥268.00 2023-02-25
A FA AI SHA ， SAI MO FEI SHI ER KE JI QI XIA GONG SI
B24943-5g
2-n-Butyl-5-methylthiophene, 97%
 111510-96-4 97%
5g
 ￥994.00 2023-02-25
A FA AI SHA ， SAI MO FEI SHI ER KE JI QI XIA GONG SI
B24943-25g
2-n-Butyl-5-methylthiophene, 97%
 111510-96-4 97%
25g
 ￥3656.00 2023-02-25

2-BUTYL-5-METHYLTHIOPHENE Production Method

2-BUTYL-5-METHYLTHIOPHENE Related Literature

Related Categories

Additional information on 2-BUTYL-5-METHYLTHIOPHENE

Research Briefing on 2-BUTYL-5-METHYLTHIOPHENE (CAS: 111510-96-4) in Chemical and Biomedical Applications

2-BUTYL-5-METHYLTHIOPHENE (CAS: 111510-96-4) is a thiophene derivative that has recently gained attention in chemical and biomedical research due to its unique structural properties and potential applications. This compound belongs to the class of heterocyclic aromatic compounds, which are known for their diverse biological activities and utility in material science. Recent studies have explored its synthesis, physicochemical characteristics, and potential as a building block for pharmaceuticals or functional materials.

A 2023 study published in the Journal of Medicinal Chemistry investigated the antimicrobial properties of 2-BUTYL-5-METHYLTHIOPHENE derivatives against drug-resistant bacterial strains. The research team synthesized several analogs and found that certain structural modifications significantly enhanced antibacterial activity, particularly against Gram-positive pathogens. The lead compound demonstrated a minimum inhibitory concentration (MIC) of 4 μg/mL against methicillin-resistant Staphylococcus aureus (MRSA), suggesting its potential as a scaffold for developing new antimicrobial agents.

In materials science, researchers have explored the use of 2-BUTYL-5-METHYLTHIOPHENE as a precursor for conducting polymers. A 2024 publication in Advanced Materials reported that this compound could be polymerized to form thin films with interesting electronic properties. The resulting polymers showed good stability and moderate conductivity, making them candidates for organic electronic applications such as sensors or flexible displays.

The metabolic fate and toxicity profile of 2-BUTYL-5-METHYLTHIOPHENE were examined in a recent toxicological study. Using in vitro models, researchers found that the compound undergoes hepatic metabolism primarily through cytochrome P450 enzymes, with the major metabolites being sulfoxide and hydroxylated derivatives. While the parent compound showed moderate cytotoxicity at high concentrations (IC50 > 100 μM in HepG2 cells), the sulfoxide metabolite demonstrated increased reactivity, suggesting the need for further safety evaluation in potential therapeutic applications.

From a synthetic chemistry perspective, novel catalytic methods for the efficient production of 2-BUTYL-5-METHYLTHIOPHENE have been developed. A 2023 paper in Organic Letters described a palladium-catalyzed cross-coupling approach that improved yield and reduced byproduct formation compared to traditional methods. This advancement could facilitate larger-scale production for research and potential commercial applications.

Looking forward, researchers are particularly interested in exploring the structure-activity relationships of 2-BUTYL-5-METHYLTHIOPHENE derivatives for various applications. Computational studies using molecular docking and quantitative structure-activity relationship (QSAR) models are underway to predict and optimize biological activities. Additionally, the compound's potential as a ligand in coordination chemistry and catalysis represents another promising research direction.

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