Cas no 78114-07-5 (2,6-diethylbenzoic acid)
2,6-diethylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2,6-diethyl-
- 2,6-diethylbenzoic acid
- AKOS006330486
- DTXSID80429098
- Y11297
- Z1198218364
- AE-562/43287026
- 78114-07-5
- EN300-191523
- 2,6-diethylbenzoicacid
- MFCD09260802
- AS-78398
- SCHEMBL423306
- CS-0197430
- NIHOKFPCYMIIGM-UHFFFAOYSA-N
-
- MDL: MFCD09260802
- Inchi: 1S/C11H14O2/c1-3-8-6-5-7-9(4-2)10(8)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
- InChI Key: NIHOKFPCYMIIGM-UHFFFAOYSA-N
- SMILES: OC(C1C(=CC=CC=1CC)CC)=O
Computed Properties
- Exact Mass: 178.09942
- Monoisotopic Mass: 178.099379685g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 165
- 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: 3
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
2,6-diethylbenzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Alichem | A019096408-5g |
2,6-Diethylbenzoic acid |
78114-07-5 | 97% | 5g |
$1151.85 | 2023-09-01 | |
| Fluorochem | 069384-250mg |
2,6-Diethylbenzoic acid |
78114-07-5 | 98% | 250mg |
£183.00 | 2022-03-01 | |
| Fluorochem | 069384-1g |
2,6-Diethylbenzoic acid |
78114-07-5 | 98% | 1g |
£367.00 | 2022-03-01 | |
| Fluorochem | 069384-5g |
2,6-Diethylbenzoic acid |
78114-07-5 | 98% | 5g |
£1100.00 | 2022-03-01 | |
| eNovation Chemicals LLC | Y1014208-250mg |
Benzoic acid, 2,6-diethyl- |
78114-07-5 | 95% | 250mg |
$75 | 2024-06-07 | |
| eNovation Chemicals LLC | Y1014208-1g |
Benzoic acid, 2,6-diethyl- |
78114-07-5 | 95% | 1g |
$165 | 2023-09-04 | |
| Enamine | EN300-191523-0.05g |
2,6-diethylbenzoic acid |
78114-07-5 | 95.0% | 0.05g |
$25.0 | 2025-02-20 | |
| Enamine | EN300-191523-0.1g |
2,6-diethylbenzoic acid |
78114-07-5 | 95.0% | 0.1g |
$38.0 | 2025-02-20 | |
| Enamine | EN300-191523-0.25g |
2,6-diethylbenzoic acid |
78114-07-5 | 95.0% | 0.25g |
$54.0 | 2025-02-20 | |
| Enamine | EN300-191523-0.5g |
2,6-diethylbenzoic acid |
78114-07-5 | 95.0% | 0.5g |
$84.0 | 2025-02-20 |
2,6-diethylbenzoic acid Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
Additional information on 2,6-diethylbenzoic acid
Exploring Benzoic acid, 2,6-diethyl- (CAS No. 78114-07-5): Properties, Applications, and Market Insights
Benzoic acid, 2,6-diethyl- (CAS No. 78114-07-5) is a specialized organic compound that has garnered attention in various industrial and research applications. This derivative of benzoic acid, characterized by the presence of two ethyl groups at the 2 and 6 positions, exhibits unique chemical properties that make it valuable in multiple sectors. In this comprehensive overview, we delve into its molecular structure, physicochemical characteristics, applications, and current market trends, while addressing frequently asked questions by researchers and industry professionals.
The molecular formula of 2,6-diethylbenzoic acid is C11H14O2, with a molecular weight of 178.23 g/mol. Its structure features a benzene ring substituted with two ethyl groups and a carboxylic acid functional group. This arrangement influences its solubility, acidity, and reactivity, making it distinct from other benzoic acid derivatives. Researchers often explore its pKa value, which is crucial for understanding its behavior in different pH environments, particularly in pharmaceutical and agrochemical formulations.
One of the most searched questions about Benzoic acid, 2,6-diethyl- relates to its synthesis. The compound is typically produced through Friedel-Crafts alkylation of benzoic acid or its precursors, followed by careful purification steps. Recent advancements in green chemistry have prompted investigations into more sustainable synthesis routes, aligning with the growing demand for environmentally friendly production methods. This aligns with current trends in sustainable chemistry and circular economy initiatives.
In terms of applications, 2,6-diethylbenzoic acid serves as a key intermediate in the production of various specialty chemicals. Its derivatives find use in:
- Pharmaceutical intermediates: Particularly in the development of certain active pharmaceutical ingredients (APIs) where the ethyl groups provide steric and electronic effects that influence drug activity.
- Agrochemicals: As a building block for certain herbicides and fungicides, where its structural properties contribute to biological activity.
- Polymer additives: Where it can function as a stabilizer or modifier in specific polymer systems.
The thermal stability of Benzoic acid, 2,6-diethyl- makes it suitable for applications requiring resistance to high temperatures. Recent studies have explored its potential in advanced material science, particularly in the development of novel organic frameworks and coordination polymers. This aligns with the growing interest in MOFs (Metal-Organic Frameworks) and their applications in gas storage, separation technologies, and catalysis.
From a market perspective, the demand for 2,6-diethylbenzoic acid has shown steady growth, particularly in regions with strong pharmaceutical and specialty chemical industries. Manufacturers are increasingly focusing on improving production efficiency and purity levels to meet the stringent requirements of end-use applications. The compound's niche applications contribute to its specialty chemical status, with pricing reflecting its specialized nature.
Safety and handling of Benzoic acid, 2,6-diethyl- are common concerns among users. While not classified as hazardous under standard regulations, proper laboratory practices should be followed, including the use of personal protective equipment and adequate ventilation. The compound's material safety data sheet (MSDS) provides detailed information on handling, storage, and disposal procedures, which is frequently searched by laboratory personnel and safety officers.
Analytical characterization of 78114-07-5 typically involves techniques such as:
- High-performance liquid chromatography (HPLC) for purity assessment
- Nuclear magnetic resonance (NMR) spectroscopy for structural confirmation
- Mass spectrometry for molecular weight verification
These methods ensure the compound meets the required specifications for various applications.
Recent research trends have explored the potential of 2,6-diethylbenzoic acid derivatives in bioactive compound development. The modified electronic properties imparted by the ethyl groups have shown promise in enhancing certain biological activities, making it an interesting target for medicinal chemistry research. This connects with the broader interest in structure-activity relationships in drug discovery.
Storage considerations for Benzoic acid, 2,6-diethyl- include keeping the material in a cool, dry place, protected from moisture and direct sunlight. The compound's stability under proper storage conditions is often questioned by purchasers and inventory managers, making this practical information valuable for SEO optimization.
As regulatory landscapes evolve, particularly concerning REACH compliance and other chemical regulations, manufacturers and users of 78114-07-5 must stay informed about any changes that might affect its production, handling, or application. This regulatory aspect is increasingly important in chemical procurement decisions and is frequently searched in relation to specialty chemicals.
The future outlook for Benzoic acid, 2,6-diethyl- appears positive, with potential growth in niche applications and continued relevance in specialty chemical synthesis. As research into its derivatives expands and new applications emerge, this compound is likely to maintain its position as a valuable building block in organic chemistry and material science.
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