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| Other Sizes |
| Targets |
5,5-Dimethylcyclohexane-1,3-dione does not have a defined biological target as it is a chemical reagent rather than a pharmacologically active compound. Its function is chemical—it serves as a building block in organic synthesis. The compound has been reported to show antimicrobial properties against common bacteria in the food industry such as E. coli and P. aeruginosa, as well as strains of yeast. The 1,3-diketone functionality enables metal chelation and condensation reactions. When incorporated into pharmaceutical compounds, the cyclohexanedione scaffold can interact with biological targets through hydrogen bonding and hydrophobic interactions.
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| ln Vitro |
Anticancer, antioxidant, antihistamine and anticoagulant.
In vitro, 5,5-dimethylcyclohexane-1,3-dione exhibits antimicrobial properties against common bacteria such as E. coli and P. aeruginosa, as well as strains of yeast. As a chemical reagent, its utility is demonstrated in organic synthesis as a building block for the preparation of more complex molecules. The compound is used in Knoevenagel condensation reactions and as a precursor for various heterocyclic compounds. In cell-based assays, the compound itself is not typically tested for pharmacological activity. Its antimicrobial effects suggest potential applications in food preservation and pharmaceutical research. |
| ln Vivo |
5,5-Dimethylcyclohexane-1,3-dione is not a pharmacologically approved drug, but it has been reported to show antimicrobial properties. These activities suggest potential in vivo applications, but systematic in vivo pharmacological studies including efficacy in animal models have not been well documented. The compound is primarily used as a chemical reagent in organic synthesis and biomedical research. Any in vivo effects would be associated with the final products synthesized from this intermediate, not with the compound itself. The compound is not administered to animals in standard pharmacological studies.
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| Enzyme Assay |
In vitro antimicrobial assays for 5,5-dimethylcyclohexane-1,3-dione typically involve broth microdilution methods to determine minimum inhibitory concentrations (MICs) against bacterial strains such as E. coli and P. aeruginosa, as well as yeast strains. Bacterial cultures are grown in appropriate media and incubated with varying concentrations of the compound (typically 1-1000 µg/mL) for 18-24 hours. MIC values are determined as the lowest concentration inhibiting visible growth. For synthetic applications, the compound is used in Knoevenagel condensation reactions with aldehydes to form α,β-unsaturated ketones. Quality control includes melting point determination and HPLC purity analysis.
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| Cell Assay |
In vitro cell culture experiments with 5,5-dimethylcyclohexane-1,3-dione are not standard as the compound is primarily a chemical reagent. When the compound is used to synthesize drug candidates, those products may be tested in cell culture using standard protocols. Typically, final compounds are dissolved in DMSO and diluted in culture medium to achieve desired concentrations (typically 0.1-100 µM). Cells are incubated for 24-72 hours, and effects on cell viability, proliferation, or specific signaling pathways are measured using appropriate assays. The intermediate itself is not typically evaluated in cellular systems.
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| Animal Protocol |
In vivo animal studies are not conducted with 5,5-dimethylcyclohexane-1,3-dione, as it is a research reagent for chemical synthesis. When the compound is used to synthesize drug candidates, those final products undergo standard preclinical evaluation. Typical protocols for drug candidates include pharmacokinetic studies in rodents (oral or intravenous administration, blood sampling for LC-MS/MS analysis), efficacy studies in disease models, and toxicology studies (acute and repeated-dose toxicity, histopathology). These studies evaluate the safety and efficacy of the final drug molecules, not the synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 5,5-dimethylcyclohexane-1,3-dione are not characterized as it is not a drug substance. Based on its physicochemical properties (molecular weight 140.18, high water solubility, logP approximately 0.5), the compound would be expected to have moderate oral bioavailability if administered. It would likely undergo metabolism via cytochrome P450-mediated oxidation and conjugation reactions. However, the compound is not intended for human exposure and has not been evaluated in formal pharmacokinetic studies. For drug candidates synthesized from this intermediate, pharmacokinetic properties are determined as part of drug development.
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| Toxicity/Toxicokinetics |
Toxicological data for 5,5-dimethylcyclohexane-1,3-dione are limited as it is a research reagent. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves, safety glasses, and working in a fume hood. The compound should be stored in a cool, dry place away from moisture and strong oxidizing agents. No acute toxicity data are available. The compound is not intended for drug, household, or other uses.
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| Additional Infomation |
Dimedone is the parent compound; structure
5,5-Dimethylcyclohexane-1,3-dione is a versatile building block in organic synthesis, also known as dimedone. It is used in Knoevenagel condensation reactions and as a precursor for various heterocyclic compounds. The compound has been reported to show antimicrobial properties against E. coli, P. aeruginosa, and yeast strains. It is a biochemical compound that may be utilized as a biomaterial or organic/chemical reagent for biomedical research. The compound has not undergone clinical trials and is not approved as a pharmaceutical. Its mechanism of action is chemical—serving as a versatile diketone scaffold for organic synthesis. |
| Molecular Formula |
C8H12O2
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|---|---|
| Molecular Weight |
140.18
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| Exact Mass |
140.083
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| CAS # |
126-81-8
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| PubChem CID |
31358
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| Appearance |
White to light yellow solid powder
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
233.7±23.0 °C at 760 mmHg
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| Melting Point |
146-148 °C(lit.)
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| Flash Point |
85.1±19.6 °C
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| Vapour Pressure |
0.1±0.5 mmHg at 25°C
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| Index of Refraction |
1.453
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| LogP |
0.15
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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 |
0
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| Heavy Atom Count |
10
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| Complexity |
162
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C1C([H])([H])C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])=O
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| InChi Key |
BADXJIPKFRBFOT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
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| Chemical Name |
5,5-dimethylcyclohexane-1,3-dione
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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 | 7.1337 mL | 35.6684 mL | 71.3369 mL | |
| 5 mM | 1.4267 mL | 7.1337 mL | 14.2674 mL | |
| 10 mM | 0.7134 mL | 3.5668 mL | 7.1337 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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