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| Other Sizes |
| Targets |
The primary targets of Methyl p-tert-butylphenylacetate are olfactory and taste receptors, as it functions primarily as a flavouring ingredient rather than a therapeutic agent. As an endogenous metabolite, it may interact with various physiological pathways, though its specific biological targets have not been extensively characterized. The compound may also serve as a substrate or product in metabolic pathways involving aromatic esters. These characteristics make it relevant for research in metabolism, flavor chemistry, and sensory science.
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| ln Vitro |
In vitro, Methyl p-tert-butylphenylacetate is studied for its organoleptic properties and metabolic fate. It is evaluated in sensory assays to characterize its odor and flavor profile, which includes sweet, woody, and roasted chocolate notes. The compound is used in analytical method development for the quantification of flavor compounds in food and biological samples. Its metabolic stability and conversion to other metabolites can be studied using liver microsomes or hepatocyte cultures. These in vitro activities support its use in food science, flavor chemistry, and metabolomics research.
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| ln Vivo |
In vivo, Methyl p-tert-butylphenylacetate is used as a flavouring ingredient in food products at approved concentrations. It is generally recognized as safe for use in food applications. As an endogenous metabolite, it is naturally present in the body and may have physiological functions related to normal metabolism. However, its specific in vivo effects have not been extensively studied beyond its sensory properties and safety evaluation. The compound is not used as a therapeutic agent and does not have defined pharmacological effects in vivo.
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| Enzyme Assay |
In vitro enzyme/receptor binding (cell-free) assays for Methyl p-tert-butylphenylacetate are not typically conducted, as it is not a conventional enzyme inhibitor or receptor ligand. However, its esterase-mediated hydrolysis can be studied using purified esterases or carboxylesterases. The compound is incubated with enzyme preparations at concentrations ranging from 0.1-1000 μM, and the formation of p-tert-butylphenylacetic acid is monitored by HPLC or LC-MS. Kinetic parameters such as Km and Vmax are determined. All assays include appropriate controls and reference compounds.
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| Cell Assay |
In vitro cell-based assays for Methyl p-tert-butylphenylacetate are limited, as the compound is primarily used as a flavouring ingredient. However, cytotoxicity studies may be performed to assess safety for food applications. Cells are treated with compound concentrations ranging from 0.1-1000 μg/mL for 24-72 hours. Cell viability is assessed using MTT assays. Skin sensitization studies may be conducted using appropriate cell-based models. All experiments include vehicle controls and positive controls.
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| Animal Protocol |
In vivo animal studies with Methyl p-tert-butylphenylacetate are limited to safety and toxicology assessments for regulatory approval as a flavouring ingredient. The compound is administered via oral gavage at various doses. Toxicity, sensitization, and irritation potential are evaluated. The compound has established regulatory approval for use as a flavouring ingredient by the FDA and other regulatory bodies. Each group consists of 6-10 animals with appropriate controls. Data are analyzed using standard statistical methods for toxicology studies.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Methyl p-tert-butylphenylacetate include its absorption through oral and dermal routes. As a small, lipophilic ester (logP 3.65), it is expected to have good bioavailability and tissue distribution. The compound is insoluble in water but soluble in organic solvents and oils. Metabolism likely occurs through esterase-mediated hydrolysis to p-tert-butylphenylacetic acid and methanol, followed by further oxidation and conjugation, with elimination via renal and biliary excretion. Detailed PK parameters are available from safety studies.
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| Toxicity/Toxicokinetics |
Toxicological data for Methyl p-tert-butylphenylacetate indicate that it is generally recognized as safe for use as a flavouring ingredient at approved concentrations. No significant toxicity has been reported at typical exposure levels. The compound has been evaluated by the FDA and other regulatory bodies and is included in the Substances Added to Food (EAFUS) inventory. However, as with all chemicals, appropriate safety precautions should be taken during handling, including use of personal protective equipment and adequate ventilation.
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| Additional Infomation |
Methyl p-tert-butylphenylacetate is a synthetic aromatic ester used as a flavouring ingredient with a sweet, woody, and roasted chocolate-like flavor. It is an endogenously produced metabolite and has established regulatory approval for use in food products. The compound is used in research on flavor chemistry, sensory science, and metabolomics. It is not approved as a therapeutic agent and is intended for research and commercial applications as a flavouring ingredient.
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| Molecular Formula |
C₁₃H₁₈O₂
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|---|---|
| Molecular Weight |
206.28
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| Exact Mass |
206.13
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| CAS # |
3549-23-3
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| PubChem CID |
605629
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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 |
268.2±9.0 °C at 760 mmHg
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| Flash Point |
98.7±17.1 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.492
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| LogP |
3.65
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
15
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| Complexity |
207
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C([H])([H])[H])C(C([H])([H])C1C([H])=C([H])C(=C([H])C=1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O
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| InChi Key |
HXVTYMWVMVKVTF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
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| Chemical Name |
methyl 2-(4-tert-butylphenyl)acetate
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| Synonyms |
Methyl ptertbutylphenylacetate; Methyl p tert butylphenylacetate
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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 (~484.78 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.12 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 (12.12 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 | 4.8478 mL | 24.2389 mL | 48.4778 mL | |
| 5 mM | 0.9696 mL | 4.8478 mL | 9.6956 mL | |
| 10 mM | 0.4848 mL | 2.4239 mL | 4.8478 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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