Physicochemical Properties
| Molecular Formula | C₉H₁₀O₂ |
| Molecular Weight | 150.17 |
| Exact Mass | 150.068 |
| CAS # | 621-36-3 |
| PubChem CID | 12121 |
| Appearance | White to off-white solid powder |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 275.5±9.0 °C at 760 mmHg |
| Melting Point | 64-66 °C(lit.) |
| Flash Point | 172.7±13.9 °C |
| Vapour Pressure | 0.0±0.6 mmHg at 25°C |
| Index of Refraction | 1.546 |
| LogP | 1.97 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 11 |
| Complexity | 143 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | GJMPSRSMBJLKKB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| Chemical Name | 2-(3-methylphenyl)acetic acid |
| Synonyms | mTolylacetic acid; m Tolylacetic acid |
| 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
| References |
[1]. [Further studies on the metabolic behavior of some aromatic and hydroaromatic mono- and dicarboxylic acids]. Hoppe Seylers Z Physiol Chem. 1958;310(1-2):37-43. |
| Additional Infomation |
3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to an acetic acid. 3-Methylphenylacetic acid has been reported in Aspergillus sydowii with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~665.91 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (16.65 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 (16.65 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 (16.65 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 | 6.6591 mL | 33.2956 mL | 66.5912 mL | |
| 5 mM | 1.3318 mL | 6.6591 mL | 13.3182 mL | |
| 10 mM | 0.6659 mL | 3.3296 mL | 6.6591 mL |