Dimebutic acid is a fatty acid analogue.

Physicochemical Properties

Molecular Formula	C6H12O2
Molecular Weight	116.16
Exact Mass	116.083
CAS #	595-37-9
Related CAS #	2,2-Dimethylbutanoic acid-d11;1219804-04-2
PubChem CID	11684
Appearance	Colorless to light yellow liquid（Density：0.9449 g/cm3）
Density	0.9±0.1 g/cm3
Boiling Point	187.3±8.0 °C at 760 mmHg
Melting Point	-14°C
Flash Point	79.4±0.0 °C
Vapour Pressure	0.3±0.7 mmHg at 25°C
Index of Refraction	1.427
LogP	1.47
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	8
Complexity	94.7
Defined Atom Stereocenter Count	0
SMILES	O([H])C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O
InChi Key	VUAXHMVRKOTJKP-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
Chemical Name	2,2-dimethylbutanoic acid
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)

Biological Activity

References	[1]. Dr Susan P. Perrine MD, et al. Evaluation of Safety and Pharmacokinetics of Sodium 2,2 Dimethylbutyrate, a Novel Short Chain Fatty Acid Derivative, in a Phase 1, Double-Blind, Placebo-Controlled, Single-Dose, and Repeat-Dose Studies in Healthy Volunteers.Clinical Pharmacology Volume51, Issue8 August 2011 Pages 1186-1194
Additional Infomation	2,2-dimethylbutyric acid is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite. 2,2-Dimethylbutyric acid has been reported in Vitis vinifera with data available.

Solubility Data

Solubility (In Vitro)

DMSO: ≥ 100 mg/mL (860.88 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (17.91 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 20.8 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: ≥ 2.08 mg/mL (17.91 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 20.8 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (17.91 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	8.6088 mL	43.0441 mL	86.0882 mL
	5 mM	1.7218 mL	8.6088 mL	17.2176 mL
	10 mM	0.8609 mL	4.3044 mL	8.6088 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.