| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
The primary targets of 4,4-Dimethoxy-2-butanone are not well-defined, as it is primarily used as a chemical intermediate. The compound may be used to introduce a butanone moiety into target molecules through acetal deprotection and subsequent reactions. Its derivatives may have various biological activities. These characteristics make it relevant for research in organic synthesis and medicinal chemistry.
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|---|---|
| ln Vitro |
In vitro, 4,4-Dimethoxy-2-butanone is used as a chemical intermediate in the synthesis of heterocyclic compounds, pharmaceuticals, and fragrances. The acetal group can be selectively deprotected under acidic conditions to reveal a ketone, which can then undergo further reactions. The compound is also used in the synthesis of flavoring agents. These in vitro activities support its use in synthetic chemistry and pharmaceutical research.
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| ln Vivo |
In vivo, 4,4-Dimethoxy-2-butanone is not used as a therapeutic agent. The compound is primarily used as a research chemical and synthetic intermediate. Its specific in vivo effects have not been extensively characterized.
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| Enzyme Assay |
In vitro assays for 4,4-Dimethoxy-2-butanone are not typically conducted, as it is a synthetic intermediate. The compound’s chemical properties can be characterized using standard analytical techniques. All assays include appropriate controls and reference compounds.
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| Cell Assay |
In vitro cell-based assays for 4,4-Dimethoxy-2-butanone are limited, as the compound is primarily used as a synthetic intermediate. Cytotoxicity studies may be performed to assess safety. Cells are treated with compound concentrations ranging from 0.1-1000 μM for 24-72 hours. Cell viability is assessed using MTT assays. Experiments include vehicle controls.
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| Animal Protocol |
In vivo animal studies with 4,4-Dimethoxy-2-butanone are limited. Pharmacokinetic and toxicity studies may be conducted. The compound is administered via oral or intraperitoneal routes at doses ranging from 1-50 mg/kg. Each group consists of 6-10 animals with appropriate controls.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4,4-Dimethoxy-2-butanone have not been extensively characterized. As a small, moderately polar molecule, it is expected to have moderate oral bioavailability. Metabolism likely occurs through O-demethylation and oxidation, with elimination via renal excretion. Detailed PK parameters require further investigation.
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| Toxicity/Toxicokinetics |
Toxicological data for 4,4-Dimethoxy-2-butanone are limited. No significant toxicity has been reported. As with all research chemicals, appropriate safety precautions should be taken during handling.
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| Additional Infomation |
4,4-Dimethoxy-2-butanone is a ketone.
4,4-Dimethoxy-2-butanone is a ketone acetal used as a chemical intermediate in organic synthesis, particularly in the preparation of heterocyclic compounds, pharmaceuticals, and fragrances. Used in synthetic chemistry and pharmaceutical research. Not approved for clinical therapeutic use; intended for research purposes only. |
| Molecular Formula |
C₆H₁₂O₃
|
|---|---|
| Molecular Weight |
132.16
|
| Exact Mass |
132.078
|
| CAS # |
5436-21-5
|
| PubChem CID |
228548
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
172.1±20.0 °C at 760 mmHg
|
| Melting Point |
-82 °C
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| Flash Point |
49.4±0.0 °C
|
| Vapour Pressure |
1.4±0.3 mmHg at 25°C
|
| Index of Refraction |
1.399
|
| LogP |
0.33
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
9
|
| Complexity |
86.3
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(=O)CC(OC)OC
|
| InChi Key |
PJCCSZUMZMCWSX-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
|
| Chemical Name |
4,4-dimethoxybutan-2-one
|
| Synonyms |
4,4Dimethoxy2butanone; 4,4 Dimethoxy 2 butanone
|
| 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)
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| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~756.66 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.92 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 (18.92 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 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (18.92 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 | 7.5666 mL | 37.8329 mL | 75.6659 mL | |
| 5 mM | 1.5133 mL | 7.5666 mL | 15.1332 mL | |
| 10 mM | 0.7567 mL | 3.7833 mL | 7.5666 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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