| Size | Price | Stock | Qty |
|---|---|---|---|
| 500mg |
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| 1g |
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| Other Sizes |
| Targets |
The primary targets of 4-Methyl-1-phenyl-2-pentanone are olfactory receptors, where it acts as a flavoring and fragrance agent. The compound does not have a defined pharmacological target, as it is primarily used as a flavoring and fragrance ingredient rather than a therapeutic agent. Its sweet, woody, and spicy odor profile makes it valuable for sensory applications. It may also interact with taste receptors at lower concentrations. These sensory targets make it relevant for flavor and fragrance research.
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| ln Vitro |
In vitro, 4-Methyl-1-phenyl-2-pentanone is studied for its organoleptic properties as a flavoring and fragrance compound. It is used in sensory evaluation assays to assess odor and flavor profiles. The compound's sweet, woody, and spicy characteristics and its fruity flavor at lower concentrations are evaluated using trained sensory panels or electronic nose systems. These in vitro activities support its use in flavor and fragrance research and product development.
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| ln Vivo |
In vivo, 4-Methyl-1-phenyl-2-pentanone is used as a flavoring and fragrance ingredient in consumer products. It is generally recognized as safe for use in food and cosmetic applications at approved concentrations. The compound's organoleptic properties are evaluated in vivo through sensory testing in humans. It is not used as a therapeutic agent and does not have defined pharmacological effects in vivo. Its safety and regulatory approval for use in consumer products have been established.
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| Enzyme Assay |
In vitro assays for 4-Methyl-1-phenyl-2-pentanone are primarily focused on sensory evaluation and quality control rather than enzyme/receptor binding. The compound is analyzed using gas chromatography-mass spectrometry (GC-MS) to assess purity and composition. Sensory evaluation is conducted using trained panels to characterize odor and flavor profiles. Electronic nose systems may be used for objective analysis. The compound is also tested for stability under various conditions. All assays include appropriate quality control standards.
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| Cell Assay |
In vitro cell-based assays are not typically conducted with 4-Methyl-1-phenyl-2-pentanone, as it is a flavoring and fragrance compound rather than a therapeutic agent. Cytotoxicity studies may be performed to assess safety for consumer 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. Experiments include vehicle controls and positive controls.
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| Animal Protocol |
In vivo animal studies with 4-Methyl-1-phenyl-2-pentanone are limited to safety and toxicology assessments for regulatory approval. The compound is administered via oral or dermal routes at various doses. Toxicity, sensitization, and irritation potential are evaluated. The compound has established regulatory approval as a flavoring and fragrance ingredient. 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 4-Methyl-1-phenyl-2-pentanone include its absorption through oral and dermal routes. As a small, lipophilic molecule (MW 176.25, C12H16O, density 0.949 g/mL), 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 hepatic 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 4-Methyl-1-phenyl-2-pentanone indicate that it is generally recognized as safe for use as a flavoring and fragrance ingredient at approved concentrations. The compound is a colorless, oily liquid with a flash point of 221.00 °F. No significant toxicity has been reported at typical exposure levels. 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 |
4-Methyl-1-phenyl-2-pentanone is a type of benzene compound.
4-Methyl-1-phenyl-2-pentanone is a synthetic ketone used as a flavoring and fragrance ingredient with a sweet, woody, spicy, and burnt sugar odor. It is a colorless, oily liquid under standard conditions and has established regulatory approval for use in consumer products. The compound is used in research on flavor and fragrance chemistry, sensory evaluation, and product development. Not approved as a therapeutic agent; intended for research and commercial applications as a flavoring and fragrance ingredient. |
| Molecular Formula |
C₁₂H₁₆O
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|---|---|
| Molecular Weight |
176.25
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| Exact Mass |
176.12
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| CAS # |
5349-62-2
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| PubChem CID |
219672
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.949
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| Boiling Point |
250-251ºC
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| Flash Point |
105ºC
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| Index of Refraction |
1.498
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| LogP |
2.844
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
13
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| Complexity |
155
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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| InChi Key |
DTYGTEGDVPAKDA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
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| Chemical Name |
4-methyl-1-phenylpentan-2-one
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| Synonyms |
4Methyl1phenyl2pentanone; 4 Methyl 1 phenyl 2 pentanone
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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 : ~50 mg/mL (~283.69 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3 mg/mL (17.02 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 30.0 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: ≥ 3 mg/mL (17.02 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 30.0 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: ≥ 3 mg/mL (17.02 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 | 5.6738 mL | 28.3688 mL | 56.7376 mL | |
| 5 mM | 1.1348 mL | 5.6738 mL | 11.3475 mL | |
| 10 mM | 0.5674 mL | 2.8369 mL | 5.6738 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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