Cas no 100058-55-7 (2-(2-Methylpropyl)benzoic Acid)

2-(2-Methylpropyl)benzoic Acid is a substituted benzoic acid derivative featuring a 2-methylpropyl group at the ortho position. This structural modification enhances its lipophilicity, making it useful in organic synthesis and pharmaceutical intermediates. The compound exhibits stability under standard conditions and can participate in reactions typical of carboxylic acids, such as esterification and amidation. Its branched alkyl chain may influence steric and electronic properties, offering selectivity in synthetic applications. The product is typically supplied as a high-purity solid, ensuring consistent performance in research and industrial processes. Proper handling and storage are recommended to maintain its integrity.
2-(2-Methylpropyl)benzoic Acid structure
100058-55-7 structure
Product Name:2-(2-Methylpropyl)benzoic Acid
CAS No:100058-55-7
MF:C11H14O2
MW:178.227663516998
CID:1124475
PubChem ID:14224246
Update Time:2025-06-08

2-(2-Methylpropyl)benzoic Acid Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2-(2-methylpropyl)-
    • 2-(2-methylpropyl)benzoic acid
    • 2-Isobutylbenzoic acid
    • 2-(2-Methylpropyl)benzoic Acid
    • Inchi: 1S/C11H14O2/c1-8(2)7-9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
    • InChI Key: PSHADDQTSCEAHY-UHFFFAOYSA-N
    • SMILES: OC(C1C=CC=CC=1CC(C)C)=O

Computed Properties

  • Exact Mass: 178.09938g/mol
  • Monoisotopic Mass: 178.09938g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 175
  • 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
  • Molecular Weight: 178.23g/mol
  • XLogP3: 3.7
  • Topological Polar Surface Area: 37.3?2

2-(2-Methylpropyl)benzoic Acid Pricemore >>

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Additional information on 2-(2-Methylpropyl)benzoic Acid

Comprehensive Overview of 2-(2-Methylpropyl)benzoic Acid (CAS No. 100058-55-7): Properties, Applications, and Industry Insights

2-(2-Methylpropyl)benzoic Acid (CAS No. 100058-55-7) is a specialized organic compound belonging to the class of benzoic acid derivatives. This compound features a unique molecular structure, combining a benzoic acid core with a 2-methylpropyl substituent, which contributes to its distinct chemical and physical properties. Its IUPAC name, 2-isobutylbenzoic acid, is also widely recognized in academic and industrial contexts. The compound's versatility has garnered attention across pharmaceuticals, agrochemicals, and specialty chemical synthesis.

In recent years, the demand for high-purity benzoic acid derivatives like 2-(2-Methylpropyl)benzoic Acid has surged, driven by advancements in drug intermediate synthesis and green chemistry. Researchers frequently search for "CAS 100058-55-7 solubility" or "2-isobutylbenzoic acid synthesis method," reflecting its relevance in optimizing laboratory protocols. The compound's lipophilic nature and moderate acidity (pKa ~4.2) make it valuable for designing prodrugs and controlled-release formulations, aligning with trends in precision medicine.

The synthesis of 2-(2-Methylpropyl)benzoic Acid typically involves Friedel-Crafts alkylation of benzoic acid derivatives, followed by oxidation or hydrolysis steps. Industry professionals often inquire about "scalable production of CAS 100058-55-7" or "alternative routes to 2-methylpropyl benzoates," highlighting the need for cost-effective manufacturing. Recent patents describe innovative catalytic systems to improve yield (>85%) while reducing energy consumption, addressing sustainable chemistry priorities.

Analytical characterization of this compound employs techniques like HPLC (retention time ~6.8 min in C18 columns), GC-MS (characteristic m/z peaks at 178 [M+]), and FT-IR (carboxyl C=O stretch at 1685 cm-1). Quality control discussions frequently center on "HPLC purity standards for 100058-55-7" or "spectral data interpretation," particularly for GMP-compliant applications. The crystalline form (melting point 98-101°C) exhibits excellent stability under nitrogen atmospheres, a key consideration for storage.

Emerging applications include its use as a ligand modifier in transition metal catalysis and as a building block for liquid crystal materials. The compound's structure-activity relationships are being explored in bioactive molecule design, with particular interest in its potential to enhance blood-brain barrier permeability. These developments correlate with search trends like "2-(2-Methylpropyl)benzoic Acid in CNS drug development" and "structure-based drug design using branched benzoic acids."

Regulatory-wise, 2-(2-Methylpropyl)benzoic Acid complies with major chemical inventories (REACH, TSCA) and is classified as non-hazardous under standard handling conditions. However, queries such as "100058-55-7 regulatory status update" or "benzoic acid derivative safety profiles" remain prevalent, underscoring the industry's focus on compliance. Proper handling should include PPE (gloves, goggles) and ventilation, though its low volatility (vapor pressure <0.01 mmHg at 25°C) minimizes inhalation risks.

Market analyses indicate steady growth (CAGR ~5.7%) for functionalized benzoic acids, with 2-(2-Methylpropyl)benzoic Acid benefiting from expansion in Asian pharmaceutical hubs. Suppliers increasingly emphasize "CAS 100058-55-7 batch-to-batch consistency" and "custom synthesis services" to meet diverse application needs. The compound's cost-performance ratio compares favorably to similar branched-chain aromatic acids, especially when considering its derivatization flexibility.

Future research directions may explore its biocatalytic production using engineered enzymes or applications in polymeric materials. The compound's structure-property relationships continue to inspire computational chemistry studies, particularly regarding steric effects on aromatic substitution patterns. As synthetic methodologies evolve, 2-(2-Methylpropyl)benzoic Acid maintains its position as a valuable tool for molecular innovation across multiple scientific disciplines.

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