Sodium 3-methyl-2-oxobutanoate is the precursor of pantothenic acid in Escherichia coli.

Physicochemical Properties

Molecular Formula	C5H7NAO3
Molecular Weight	138.10
Exact Mass	138.029
CAS #	3715-29-5
Related CAS #	3-Methyl-2-oxobutanoic acid;759-05-7;Sodium 3-methyl-2-oxobutanoate-13C4,d4;1185115-88-1;Sodium 3-methyl-2-oxobutanoate-13C2,d;1216972-87-0;Sodium 3-methyl-2-oxobutanoate-d hydrate;Sodium 3-methyl-2-oxobutanoate-13C4,d3;1215605-14-3;Sodium 3-methyl-2-oxobutanoate-13C,d4;1202865-40-4;Sodium 3-methyl-2-oxobutanoate-13C,d4-1;2483824-45-7;Sodium 3-methyl-2-oxobutanoate-13C5;1173018-24-0;3-Methyl-2-oxobutanoic acid-13C2;634908-42-2;Sodium 3-methyl-2-oxobutanoate-d7;2483831-46-3;Sodium 3-methyl-2-oxobutanoate-13C2,d4;1007477-29-3
PubChem CID	2724059
Appearance	White to light brown solid powder
Boiling Point	170.2ºC at 760 mmHg
Melting Point	220-230 °C (dec.)(lit.)
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	9
Complexity	119
Defined Atom Stereocenter Count	0
InChi Key	WIQBZDCJCRFGKA-UHFFFAOYSA-M
InChi Code	InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1
Chemical Name	sodium;3-methyl-2-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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	Microbial Metabolite Human Endogenous Metabolite
ln Vitro	In Escherichia coli, alpha-ketoisovaleric acid, or sodium 3-methyl-2-oxobutanoate, is a precursor to pantothenic acid[1]. Alpha-ketoisovaleric acid, also known as sodium 3-methyl-2-oxobutanoate, increases alpha-ketoisocaproic acid and alpha-keto-beta-methyl-n-valeric acid. However, it also depletes the corresponding amino acids and results in an early decrease in ornithine and a late increase in plasma arginine[2].
ln Vivo	In rats, convulsions are induced by sodium 3-methyl-2-oxobutanoate (alpha-ketoisovaleric acid) via GABAergic and glutamatergic mechanisms[3].
References	[1]. alpha-Ketoisovaleric acid, a precursor of pantothenic acid in Escherichia coli. J Bacteriol. 1953 Apr;65(4):388-93. [2]. Oral administration of alpha-ketoisovaleric acid or valine in humans: blood kinetics and biochemical effects. J Lab Clin Med. 1984 Apr;103(4):597-605. [3]. Pharmacological evidence that alpha-ketoisovaleric acid induces convulsions through GABAergic and glutamatergic mechanisms in rats. Brain Res. 2001 Mar 9;894(1):68-73.
Additional Infomation	Sodium-3-methyl-2-oxobutyrate is an oxo carboxylic acid.

Solubility Data

Solubility (In Vitro)	H2O: 125 mg/mL (905.14 mM)
Solubility (In Vivo)	Solubility in Formulation 1: 100 mg/mL (724.11 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	7.2411 mL	36.2056 mL	72.4113 mL
	5 mM	1.4482 mL	7.2411 mL	14.4823 mL
	10 mM	0.7241 mL	3.6206 mL	7.2411 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.