| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
4-Methylanisole does not have a defined primary pharmacological target as it is primarily a chemical reagent and fragrance compound. In medicinal chemistry, the compound serves as a building block for synthesizing various organic molecules. The methoxy and methyl substituents on the benzene ring provide handles for further functionalization through electrophilic aromatic substitution and other reactions. The compound has been used to prepare 5-methoxy-1,8-dimethyltetralin and as a solubilizate molecule to study the site of incorporation of solubilizates in sodium dodecyl sulfate (SDS) micellar systems. Its utility as an electrophilic fluorinating agent precursor suggests applications in radiochemistry and imaging.
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| ln Vitro |
In vitro activity of 4-Methylanisole as a standalone compound is not typically evaluated in pharmacological contexts, as it is primarily a chemical reagent and fragrance compound. In biochemical research, the compound may be used as a model compound for studying odorant-receptor interactions or as a reference standard in analytical chemistry. Its role as a lignin-derived bio-oil and a major ingredient of certain food products suggests that it may be encountered in toxicological and food safety studies. However, specific pharmacological activity data are not available for this compound.
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| ln Vivo |
In vivo activity data for 4-Methylanisole are not well documented in the pharmacological literature. The compound is primarily utilized as a chemical reagent, fragrance compound, and food ingredient. Its presence in food products suggests that it has been evaluated for safety as a food additive or flavoring agent. However, specific in vivo pharmacological studies are not available. The compound's volatility (boiling point 174°C) suggests that inhalation exposure may be relevant for occupational settings. Further toxicological and pharmacokinetic studies would be needed for comprehensive in vivo characterization.
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| Enzyme Assay |
In vitro enzyme or receptor binding assays for 4-Methylanisole are not standard, as the compound is a chemical reagent rather than a drug candidate. If evaluated, the compound might be used in studies of odorant receptors or as a substrate for cytochrome P450 enzymes to study metabolic pathways. Typical assays might involve incubation of the compound with recombinant enzymes or tissue preparations, with metabolite analysis by chromatographic methods. However, such studies are not commonly performed on this compound, as its primary applications are in fragrance and chemical synthesis rather than pharmacology.
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| Cell Assay |
Cell-based in vitro experiments using 4-Methylanisole are not typically performed in pharmacological contexts, as the compound is a chemical reagent and fragrance compound. When used in cell biology research, the compound might be tested for cytotoxic effects or used as a model volatile organic compound for studying cellular responses to VOCs. Standard cell culture protocols would involve seeding cells in appropriate media at 37°C in a 5% CO₂ atmosphere, treating with the compound at various concentrations, and assessing cell viability or other endpoints using standard assays. The compound's volatility and limited water solubility should be considered in experimental design.
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| Animal Protocol |
In vivo animal studies for 4-Methylanisole are not commonly performed in pharmacological contexts, as the compound is primarily a chemical reagent and fragrance compound. For toxicological or safety assessments, animals might be administered the compound via oral gavage, inhalation, or dermal exposure at various dose levels, with assessment of general toxicity, organ histopathology, and clinical chemistry parameters. Its presence in food products suggests that oral toxicity studies may have been conducted for safety evaluation. All animal studies must be conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
Hepatic microsomes induce the migration of aromatic methyl groups via NIH migration because one of the hydroxylated metabolites of p-methylanisole is m-methylp-hydroxyanisole. p-Methylanisole is metabolized in rabbits to anisic acid and p-cresol. 2-Methoxy-5-methylphenol and 5-methoxy-2-methylphenol are metabolites produced in rats and rabbits. (From table) Pharmacokinetic properties of 4-Methylanisole have been partially characterized in the context of its use as a food ingredient and fragrance compound. As a small lipophilic molecule with molecular weight 122.16 g/mol and a LogP of 2.7, the compound would be expected to be well absorbed orally and through inhalation. The compound would distribute to lipid-rich tissues and undergo metabolism primarily through O-demethylation and aromatic hydroxylation via cytochrome P450 enzymes. The methyl group may also undergo oxidation to the corresponding carboxylic acid. Metabolites would be excreted in urine and feces as glucuronide and sulfate conjugates. However, detailed pharmacokinetic studies are limited. |
| Toxicity/Toxicokinetics |
Toxicity Data
LC50 (Rat) > 1,205 ppm/4h Toxicological data for 4-Methylanisole are limited in the pharmacological literature. The compound is used as a food ingredient and fragrance compound, suggesting that it has been evaluated for safety in these contexts. As a volatile organic compound, inhalation exposure may cause respiratory tract irritation. The compound has a flash point of 53°C, indicating flammability. Standard safety precautions should be followed when handling the compound, including the use of appropriate personal protective equipment and adequate ventilation. In case of contact, affected areas should be rinsed with plenty of water. The compound should be stored away from heat, sparks, and oxidizing agents. Comprehensive toxicological studies have not been reported. |
| References | |
| Additional Infomation |
1-Methoxy-4-methylbenzene is a type of methoxybenzene compound. It has been reported to exist in Antidesma laciniatum, Mimusops elengi, and other organisms with relevant data.
4-Methylanisole is a chemical reagent, fragrance compound, and food ingredient rather than an approved pharmaceutical drug. Its primary applications are in organic synthesis, where it serves as a building block for preparing various compounds including 5-methoxy-1,8-dimethyltetralin and electrophilic fluorinating agents. The compound is also used as a solubilizate molecule to study micellar systems. As a volatile organic compound, it contributes to the floral scent of plants and is a major ingredient of certain food products. No clinical trials or regulatory approvals have been documented for this compound as a therapeutic agent. The compound is commercially available as a research-grade chemical with purity typically 99% or higher, supplied for laboratory synthesis and research applications. |
| Molecular Formula |
C8H10O
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|---|---|
| Molecular Weight |
122.16
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| Exact Mass |
122.073
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| CAS # |
104-93-8
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| Related CAS # |
4-Methylanisole-d4;350818-57-4;4-Methylanisole-d3;14202-49-4;4-Methylanisole-13C;117923-70-3;4-Methylanisole-d7;1036431-36-3;4-Methylanisole-d7-1;1219798-94-3
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| PubChem CID |
7731
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.96
|
| Boiling Point |
174 ºC
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| Melting Point |
-32 °C
; -32 °C
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| Flash Point |
53 ºC
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| Vapour Pressure |
1.7±0.3 mmHg at 25°C
|
| Index of Refraction |
1.494
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| LogP |
2.59
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| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
|
| Heavy Atom Count |
9
|
| Complexity |
72.6
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
O(C([H])([H])[H])C1C([H])=C([H])C(C([H])([H])[H])=C([H])C=1[H]
|
| InChi Key |
CHLICZRVGGXEOD-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
|
| Chemical Name |
1-methoxy-4-methylbenzene
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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 |
| 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 (818.60 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (20.46 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 (20.46 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 (20.46 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 | 8.1860 mL | 40.9299 mL | 81.8599 mL | |
| 5 mM | 1.6372 mL | 8.1860 mL | 16.3720 mL | |
| 10 mM | 0.8186 mL | 4.0930 mL | 8.1860 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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