 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C8H10O |
| Molecular Weight | 122.16 |
| Exact Mass | 122.073 |
| CAS # | 104-93-8 |
| 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 |
| PubChem CID | 7731 |
| Appearance | Colorless to light yellow liquid |
| Density | 0.96 |
| Boiling Point | 174 ºC |
| Melting Point | -32°C |
| Flash Point | 53 ºC |
| Vapour Pressure | 1.7±0.3 mmHg at 25°C |
| Index of Refraction | 1.494 |
| LogP | 2.59 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 9 |
| Complexity | 72.6 |
| 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 |
| HS Tariff Code | 2934.99.9001 |
| 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) |
Biological Activity
| ADME/Pharmacokinetics |
Metabolism / Metabolites LIVER MICROSOMES...INDUCE MIGRATION OF AN AROMATIC METHYL GROUP /BY WAY OF NIH SHIFT/, SINCE ONE OF THE HYDROXYLATED METABOLITES OF PARA-METHYLANISOLE WAS FOUND TO BE META-METHYL-PARA-HYDROXYANISOLE. P-METHYLANISOLE IS METAB TO ANISIC ACID & P-CRESOL IN RABBITS. 2-METHOXY-5-METHYLPHENOL & 5-METHOXY-2-METHYLPHENOL ARE METABOLITES PRODUCED IN RATS & RABBITS. /FROM TABLE/ |
| Toxicity/Toxicokinetics |
Toxicity Data LC50 (rat) > 1,205 ppm/4h |
| References |
[1]. Implementation of Toxicokinetics in Toxicity studies--Toxicokinetics of 4-methylanisole and Its Metabolites in Juvenile and Adult Rats. Regul Toxicol Pharmacol. 2015 Oct;73(1):55-64. |
| Additional Infomation |
1-Methoxy-4-methylbenzene is a member of methoxybenzenes. 1-Methoxy-4-methylbenzene has been reported in Antidesma laciniatum, Mimusops elengi, and other organisms with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (818.60 mM) |
| 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. 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. 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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| 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 |