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| Other Sizes |
| Targets |
2-Methylbenzaldehyde does not have a well-defined pharmacological target, as it is primarily an industrial chemical and endogenous metabolite. It may interact with various enzymes and receptors as a xenobiotic, but its specific binding targets have not been fully characterized. The compound is found in many foods and is metabolized by the body, but it is not used as a therapeutic agent. Its aldehyde group makes it reactive and capable of forming adducts with biological molecules.
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| ln Vitro |
2-Methylbenzaldehyde does not possess significant pharmacological activity as a pure compound in typical in vitro assays, as it is primarily used as a chemical intermediate and flavoring agent. Studies may involve evaluating its reactivity in organic synthesis or its presence as a metabolite in biological samples. The compound's aldehyde functionality allows it to participate in various chemical reactions, but it is not studied for specific biological activities.
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| ln Vivo |
In vivo activity of 2-Methylbenzaldehyde is related to its role as an endogenous metabolite and its presence in foods. It is metabolized by the body and excreted. However, the compound is not used therapeutically, and comprehensive in vivo studies evaluating its pharmacokinetic properties, efficacy, and safety are limited. Its toxicity profile is primarily related to its use as an industrial chemical.
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| Enzyme Assay |
In vitro enzyme/receptor binding experiments for 2-Methylbenzaldehyde are not typical, as it is a chemical intermediate rather than a pharmacologically active compound. Studies may involve measuring its reactivity with various reagents or its presence as a metabolite in biological samples. Its chemical properties are characterized using standard analytical methods such as GC and HPLC. The compound is also used as a reference standard in analytical chemistry.
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| Cell Assay |
In vitro cellular experiments for 2-Methylbenzaldehyde are not typical, as it is a chemical intermediate rather than a pharmacologically active compound. The compound may be used in studies to evaluate its cytotoxicity or its metabolism in cell lines. However, comprehensive in vitro cellular studies are limited. The compound's aldehyde group can react with cellular nucleophiles, which may contribute to its toxicity.
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| Animal Protocol |
In vivo animal experiments for 2-Methylbenzaldehyde are not typical, as it is a chemical intermediate rather than a drug candidate. Studies may involve administering the compound to animals to study its metabolism or toxicity. The compound is a known irritant and may cause respiratory tract irritation upon inhalation. Comprehensive in vivo studies evaluating its pharmacokinetic properties are limited.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
Resting cells of Pseudomonas aeruginosa can oxidize p-tolualdehyde to p-toluic acid. Perillaldehyde dehydrogenase isolated from Pseudomonas aeruginosa can catalyze the oxidation of m-tolualdehyde and p-tolualdehyde, but not o-tolualdehyde. Aldehydes are readily oxidized to organic acids. Aldehyde oxidation is catalyzed by aldehyde dehydrogenase, an enzyme found in the brain, red blood cells, liver, kidneys, heart, and placenta. /aldehyde/ Pharmacokinetic properties of 2-Methylbenzaldehyde have not been extensively characterized. With a molecular weight of 120.15 and a logP of 2.1, the compound is expected to have moderate lipophilicity. It is slightly soluble in water and has a boiling point of 200-201°C. The compound is volatile and can be absorbed through inhalation and skin contact. It is metabolized and excreted, but detailed pharmacokinetic studies are limited. |
| Toxicity/Toxicokinetics |
Toxicity Summary
Identification and Uses: 2-Methylbenzaldehyde is a liquid. It is slightly soluble in water; soluble in carbon tetrachloride, ethanol, ether, and benzene; and extremely soluble in acetone. Information regarding its uses is currently unavailable. Human Exposure and Toxicity: No evidence of skin sensitization was found in volunteers treated with diluted solutions. Monitoring and wastewater discharge data suggest that the general population may be exposed to this chemical through inhalation of ambient air and ingestion of certain foods. Animal Studies: Toluene formaldehyde is irritating to the skin in rabbits. Sensitization has been reported in guinea pigs. Acute oral and dermal toxicity is low in rats. Repeated oral administration resulted in decreased pituitary weight in rats. No evidence of mutagenicity was found in Salmonella Typhimurium bacterial assays. Toxicological data for 2-Methylbenzaldehyde indicate that it may cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. It is a clear liquid that is slightly soluble in water and should be handled with care. Researchers should follow standard safety protocols for handling aldehydes, including the use of personal protective equipment and working in a well-ventilated area. |
| Additional Infomation |
o-Tolualdehyde is a colorless liquid. (NTP, 1992)
O-Tolualdehyde is a toluene-formaldehyde compound with a methyl substituent at the 2-position. It is a plant metabolite. 2-Methylbenzaldehyde has been reported to be found in Artemisia argyi, upland cotton, and other organisms with relevant data. 2-Methylbenzaldehyde is a research chemical that has not entered clinical trials or received regulatory approval for therapeutic use. It is primarily used as a synthetic intermediate in the production of pharmaceuticals, agrochemicals, and fragrances. The compound is also found in various foods and is an endogenous metabolite. Its aldehyde functionality makes it a valuable building block in organic synthesis. It is also known as o-Tolualdehyde or 2-Formyltoluene. |
| Molecular Formula |
C₈H₈O
|
|---|---|
| Molecular Weight |
120.15
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| Exact Mass |
120.057
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| CAS # |
529-20-4
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| Related CAS # |
2-Methylbenzaldehyde-13C;138151-99-2
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| PubChem CID |
10722
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
201.0±0.0 °C at 760 mmHg
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| Melting Point |
< 25 °C
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| Flash Point |
79.5±4.9 °C
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| Vapour Pressure |
0.3±0.3 mmHg at 25°C
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| Index of Refraction |
1.558
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| LogP |
2.1
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
|
| Heavy Atom Count |
9
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| Complexity |
98.7
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C([H])C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H]
|
| InChi Key |
BTFQKIATRPGRBS-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
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| Chemical Name |
2-methylbenzaldehyde
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| Synonyms |
2Methylbenzaldehyde; 2 Methylbenzaldehyde
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~832.29 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (20.81 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (20.81 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (20.81 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 8.3229 mL | 41.6146 mL | 83.2293 mL | |
| 5 mM | 1.6646 mL | 8.3229 mL | 16.6459 mL | |
| 10 mM | 0.8323 mL | 4.1615 mL | 8.3229 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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