| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Not applicable (chemical intermediate). 2,4,6-Trimethylphenol is a chemical intermediate used in polymer synthesis and does not have a defined pharmacological target. Its biological effects are related to its physicochemical properties as a phenolic compound rather than specific receptor interactions.
|
|---|---|
| ln Vitro |
Catechol (CAT) and 2,4,6-trimethylphenol (TMP), two peroxidatic substrates, were employed as probes of the chloride-dependent reactions that chloroperoxidase (CPO) catalyzes. TMP can only be ingested when chloride is present. In chloride-dependent CPO-catalyzed peroxidation reactions, TMP is a competitive inhibitor versus CAT, but CAT is a noncompetitive inhibitor versus TMP. In direct competition studies, as the concentration of chloride is increased from 1.0 to 400 mM, the ratio of TMP versus CAT consumed by the chloride-dependent CPO reaction increases[3].
2,4,6-Trimethylphenol is primarily used as a chemical intermediate and does not exhibit direct in vitro biological activity in pharmacological assays. Its applications are focused on industrial chemistry and polymer synthesis rather than cell-based or enzymatic studies. |
| ln Vivo |
In vivo studies of 2,4,6-trimethylphenol are not applicable as the compound is a chemical intermediate rather than a pharmacologically active compound. It is not administered for therapeutic or pharmacological purposes.
|
| Enzyme Assay |
Non-cell-based assays for 2,4,6-trimethylphenol are analytical in nature. Standard methods including GC, HPLC, and NMR are used for identification, quantification, and purity assessment. Physicochemical properties such as melting point, boiling point, and solubility are determined using standard protocols.
|
| Cell Assay |
Cell-based assays for 2,4,6-trimethylphenol are not commonly performed, as the compound is a chemical intermediate rather than a pharmacologically active compound. It is not typically used in cell culture applications.
|
| Animal Protocol |
In vivo animal studies for 2,4,6-trimethylphenol are not applicable as the compound is a chemical intermediate rather than a pharmacologically active compound.
|
| ADME/Pharmacokinetics |
Metabolism / Metabolites
This study investigated the hydroxylation of aromatic hydrocarbons in rats following oral administration. Simultaneously, rats were fed a purified diet containing neomycin to reduce the level of simple phenolic compounds in normal urine. Phenolic metabolites in hydrolyzed urine samples were quantitatively analyzed using gas chromatography. 1,3,5-trimethylbenzene administered at a dose of 100 mg/kg metabolized to 2,4,6-trimethylphenol at a rate of 0.4% of the administered dose. 2,4,6-Trimethylphenol has a molecular formula of C₉H₁₂O and a molecular weight of 136.19 g/mol. It has a melting point of 71.0 to 75.0 °C and a boiling point of 220 °C. Water solubility is 1.01 g/L at 25°C. It is a chemical intermediate for polymer synthesis and is also listed as a food additive substance. |
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values
Oral LD50 in mice: 10 g/kg Specific toxicity data for 2,4,6-trimethylphenol are limited. As a phenolic compound, it may cause irritation to the skin, eyes, and respiratory tract at high concentrations. Standard laboratory safety practices should be followed when handling this compound. |
| References |
|
| Additional Infomation |
2,4,6-Trimethylphenol is a hydroxytoluene.
2,4,6-Trimethylphenol (Mesitol) is a phenolic compound used as a chemical intermediate for the production of poly(2,6-dimethyl-1,4-phenylene oxide) and its phosphate ester. It is also listed as a substance added to food (EAFUS). The compound is produced by the gas phase alkylation of phenol with methanol. It is for research and industrial use only. |
| Molecular Formula |
C9H12O
|
|---|---|
| Molecular Weight |
136.19
|
| Exact Mass |
136.088
|
| CAS # |
527-60-6
|
| Related CAS # |
2,4,6-Trimethylphenol-d11; 362049-45-4
|
| PubChem CID |
10698
|
| Appearance |
White to off-white solid
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
215.8±9.0 °C at 760 mmHg
|
| Melting Point |
73 °C
; 73 °C
|
| Flash Point |
96.7±8.4 °C
|
| Vapour Pressure |
0.1±0.4 mmHg at 25°C
|
| Index of Refraction |
1.536
|
| LogP |
2.86
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
10
|
| Complexity |
99.3
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O([H])C1C(C([H])([H])[H])=C([H])C(C([H])([H])[H])=C([H])C=1C([H])([H])[H]
|
| InChi Key |
BPRYUXCVCCNUFE-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
|
| Chemical Name |
2,4,6-Trimethylphenol
|
| Synonyms |
2,4,6-Trimethylphenol
|
| 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 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)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (734.27 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.36 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 (18.36 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 (18.36 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 | 7.3427 mL | 36.7134 mL | 73.4268 mL | |
| 5 mM | 1.4685 mL | 7.3427 mL | 14.6854 mL | |
| 10 mM | 0.7343 mL | 3.6713 mL | 7.3427 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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