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| Other Sizes |
| Targets |
α-Cetone does not have a defined pharmacological target as it is a fragrance ingredient and flavoring agent. The compound is a synthetically made and naturally occurring organic compound used primarily in the flavoring and cosmetic industries. It is used as a biochemical reagent for life science research and as a sulfonylation reagent for organic synthesis and drug discovery.
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| ln Vitro |
No specific in vitro pharmacological activity data are available for α-Cetone as a drug candidate. In research settings, the compound is used as a biochemical reagent for life science research. Its activity is assessed in terms of fragrance and flavor properties rather than biological activity.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for α-Cetone as a therapeutic agent. The compound is used primarily in the flavoring and cosmetic industries. It is not administered to animals for pharmacological evaluation. Its applications are limited to fragrance, flavor, and biochemical research.
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| Enzyme Assay |
For non-cellular assays, α-Cetone is characterized by standard analytical techniques including GC, HPLC, NMR, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a standard for quantitative analysis, quality control, and biochemical experiments. Purity: ≥98%. Boiling point: 238°C.
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| Cell Assay |
For in vitro cell-based studies, α-Cetone is not typically used as a direct test compound. The compound is used as a biochemical reagent and analytical standard. If handled in a biological laboratory context, standard safety precautions should be taken. The compound is a liquid at room temperature.
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| Animal Protocol |
For in vivo animal studies, α-Cetone can be formulated using standard injection vehicles. The compound is a liquid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups.
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| ADME/Pharmacokinetics |
α-Cetone has a molecular weight of 206.32 and molecular formula C14H22O. It appears as a transparent colorless to light yellow liquid with a violet-like odor and sweet taste. Boiling point: 238°C. Purity: ≥98%. Storage: pure form at -20°C for 3 years or 4°C for 2 years; in solvent at -80°C for 6 months or -20°C for 1 month.
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| Toxicity/Toxicokinetics |
α-Cetone is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD50 values and detailed toxicological profiles have been established for fragrance safety assessment.
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| Additional Infomation |
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a sesquiterpene compound. It has been reported that 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one exists in Magnolia kobus, Japan, and there are relevant data. (±)-(E)-3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a flavoring agent. 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one belongs to the monoterpenoid class of compounds. These compounds contain a chain composed of two isoprene units. α-Isomethylionone is a metabolite found or produced in Saccharomyces cerevisiae.
α-Cetone (CAS 127-51-5) is also known as isomethyl-α-ionone, α-isomethylionone, and 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one. It is primarily used in the flavoring and cosmetic industries in aftershave lotions, bath products, hair care products, moisturizers, perfumes, and skin care products. It is also used as a biochemical reagent for life science research. |
| Molecular Formula |
C14H22O
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|---|---|
| Molecular Weight |
206.32
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| Exact Mass |
206.167
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| CAS # |
127-51-5
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| PubChem CID |
5372174
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
285.3±29.0 °C at 760 mmHg
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| Flash Point |
122.1±17.5 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.508
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| LogP |
4.41
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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 |
2
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| Heavy Atom Count |
15
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| Complexity |
318
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=CCCC(C)(C)C1C=C(C)C(=O)C
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| InChi Key |
JRJBVWJSTHECJK-PKNBQFBNSA-N
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| InChi Code |
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
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| Chemical Name |
(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.8468 mL | 24.2342 mL | 48.4684 mL | |
| 5 mM | 0.9694 mL | 4.8468 mL | 9.6937 mL | |
| 10 mM | 0.4847 mL | 2.4234 mL | 4.8468 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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