| Size | Price | Stock | Qty |
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| 100mg |
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| 250mg |
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| 500mg |
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| 1g | |||
| Other Sizes |
| Targets |
3-Methyl-2-oxobutanoic acid is an endogenous metabolite. It does not have a specific pharmacological target but is involved in various metabolic pathways. As a precursor of pantothenic acid, it plays a role in coenzyme A biosynthesis. It is also used as an intermediate in organic synthesis.
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| ln Vitro |
In Escherichia coli, 3-methyl-2-oxobutanoic acid, also known as alpha-ketoisovaleric acid, is the precursor to pantothenic acid [1]. 3-Methyl-2-oxobutanoic acid induces an early decrease in ornithine and a late increase in plasma arginine, but it also decreases the equivalent amino acids and potentiates α-ketoisocaproic acid and α-keto-beta-methyl-n-valeric acid [2].
In vitro, 3-Methyl-2-oxobutanoic acid serves as a precursor of pantothenic acid in Escherichia coli. It is used as a substrate or intermediate in biochemical assays studying coenzyme A biosynthesis and branched-chain amino acid metabolism. Its in vitro activities are limited to its role as a metabolic intermediate. |
| ln Vivo |
3-Methyl-2-oxobutanoic acid (alpha-Ketoisovaleric acid) causes convulsions in rats via both GABAergic and glutamatergic pathways [3].
In vivo, 3-Methyl-2-oxobutanoic acid is a human metabolite and a Saccharomyces cerevisiae metabolite. It is involved in the metabolism of branched-chain amino acids (leucine, isoleucine, and valine) and serves as a precursor for pantothenic acid biosynthesis in microorganisms. It is not administered as a therapeutic agent. |
| Enzyme Assay |
In vitro assays for 3-Methyl-2-oxobutanoic acid are typically conducted in biochemical and metabolic studies. It may be used as a substrate in enzyme assays for branched-chain amino acid transaminase or as a standard in metabolomics studies using LC-MS/MS. Its concentration in biological samples can be measured to assess metabolic status.
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| Cell Assay |
3-Methyl-2-oxobutanoic acid is not typically used in cell-based assays as a pharmacological agent. It may be added to cell culture media as a nutrient or metabolic intermediate in studies of amino acid metabolism or coenzyme A biosynthesis.
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| Animal Protocol |
3-Methyl-2-oxobutanoic acid is not used in in vivo animal studies as a therapeutic agent. It may be administered to animals in metabolic studies to trace the fate of branched-chain amino acid metabolism or to study pantothenic acid biosynthesis.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 3-Methyl-2-oxobutanoic acid are not applicable, as it is an endogenous metabolite rather than a therapeutic agent. It is produced endogenously through the metabolism of branched-chain amino acids and is further metabolized in the mitochondria.
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| Toxicity/Toxicokinetics |
3-Methyl-2-oxobutanoic acid is an endogenous metabolite and is generally considered to have low toxicity. No significant toxicity has been reported. It is not intended for therapeutic use.
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| References |
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| Additional Infomation |
3-Methyl-2-oxobutyric acid is a 2-oxomonocarboxylic acid, a 2-oxo derivative of isovaleric acid. It is a metabolite in both humans and Saccharomyces cerevisiae. It is a 2-oxomonocarboxylic acid and a branched-chain keto acid. Functionally, it is related to butyric acid. It is the conjugate acid of 3-methyl-2-oxobutyrate. It is a tautomer of 2-hydroxy-3-methyl-2-butenoic acid. α-Ketoisovaleric acid is a metabolite found in or produced by Escherichia coli (strains K12 and MG1655). α-Ketoisovaleric acid is a metabolite found in or produced by Escherichia coli (strains K12 and MG1655). 3-Methyl-2-oxobutyric acid has been reported in Drosophila melanogaster, Aloe vera, and other organisms with relevant data. α-Ketoisovaleric acid is a branched-chain organic acid, a precursor in the synthesis of leucine and valine, and a degradation product of valine. The fourth step in the biosynthesis of isoleucine and valine, catalyzed by dihydroxy acid dehydratase, involves the dehydration of 2,3-dihydroxyisovalerate to produce α-ketoisovalerate. α-Ketoisovalerate is a metabolite found or produced in Saccharomyces cerevisiae.
3-Methyl-2-oxobutanoic acid (alpha-ketoisovaleric acid) is a 2-oxo monocarboxylic acid and a precursor of pantothenic acid. It is a human and yeast metabolite. It has a molecular weight of 116.12 and formula C₅H₈O₃. It is not a drug and has no clinical approval. |
| Molecular Formula |
C5H8O3
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|---|---|
| Molecular Weight |
116.1152
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| Exact Mass |
116.047
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| CAS # |
759-05-7
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| Related CAS # |
3715-29-5 (hydrochloride salt);51828-94-5 (calcium salt)
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| PubChem CID |
49
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| Appearance |
Colorless to off-white <31.5°C solid powder,>31.5°C liquid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
170.2±9.0 °C at 760 mmHg
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| Flash Point |
71.0±15.2 °C
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| Vapour Pressure |
0.7±0.7 mmHg at 25°C
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| Index of Refraction |
1.432
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| LogP |
-0.36
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
8
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| Complexity |
115
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
QHKABHOOEWYVLI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
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| Chemical Name |
3-methyl-2-oxobutanoic acid
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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 : ~100 mg/mL (~861.18 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.17 mg/mL (18.69 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 21.7 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: ≥ 2.17 mg/mL (18.69 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 21.7 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: ≥ 2.17 mg/mL (18.69 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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