| Size | Price | |
|---|---|---|
| Other Sizes |
| ADME/Pharmacokinetics |
Absorption, Distribution and Excretion
Like other esters, /methyl acetoacetate/ is potentially skin-absorbable. Metabolism / Metabolites Although... similar to other acetates, hydrolysis and metabolic degradation occur rapidly, especially since acetoacetic acid is a common mammalian metabolite. |
|---|---|
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values
LD50 Rat oral 3.0 g/kg LD50 Rabbit dermal >10 mL/mg LD50 Rat (male) oral 2.58 g/kg (95% Confidence interval: 2.23 -2.98 g/kg) LD50 Rat (female) oral 3.37 g/kg (95% Confidence interval: 2.92 -3.90 g/kg) For more Non-Human Toxicity Values (Complete) data for METHYL ACETOACETATE (7 total), please visit the HSDB record page. |
| References | |
| Additional Infomation |
Methyl acetoacetate appears as a clear colorless liquid. Flash point 158 °F. Denser than water and slightly soluble in water. Vapors heavier than air.
Methylacetoacetic acid is an oxo carboxylic acid. |
| Molecular Formula |
C5H8O3
|
|---|---|
| Molecular Weight |
116.12
|
| Exact Mass |
116.047
|
| CAS # |
105-45-3
|
| Related CAS # |
Methyl acetylacetate-13C4;107694-17-7
|
| PubChem CID |
7757
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
169.4±8.0 °C at 760 mmHg
|
| Melting Point |
-28 °C
|
| Flash Point |
61.6±18.5 °C
|
| Vapour Pressure |
1.5±0.3 mmHg at 25°C
|
| Index of Refraction |
1.399
|
| LogP |
0.19
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
8
|
| Complexity |
106
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(CC(OC)=O)=O
|
| InChi Key |
WRQNANDWMGAFTP-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
|
| Chemical Name |
methyl 3-oxobutanoate
|
| 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)
|
| Solubility (In Vitro) |
H2O: 100 mg/mL (861.18 mM)
DMSO: 100 mg/mL (861.18 mM) |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (21.53 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 (21.53 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 (21.53 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 | 8.6118 mL | 43.0589 mL | 86.1178 mL | |
| 5 mM | 1.7224 mL | 8.6118 mL | 17.2236 mL | |
| 10 mM | 0.8612 mL | 4.3059 mL | 8.6118 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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