Isobutyric acid-d6 is the deuterium labelled form of Isobutyric acid.

Physicochemical Properties

Molecular Formula	C4H2D6O2
Molecular Weight	94.14
Exact Mass	94.09
CAS #	29054-08-8
Related CAS #	Isobutanoic acid;79-31-2;Isobutyric acid-d7;223134-74-5
PubChem CID	12241223
Appearance	Colorless to light yellow liquid
Density	1.0±0.1 g/cm3
Boiling Point	155.2±8.0 °C at 760 mmHg
Flash Point	55.6±0.0 °C
Vapour Pressure	1.6±0.6 mmHg at 25°C
Index of Refraction	1.408
LogP	0.59
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	6
Complexity	56.6
Defined Atom Stereocenter Count	0
SMILES	OC(C(C([2H])([2H])[2H])C([2H])([2H])[2H])=O
InChi Key	KQNPFQTWMSNSAP-WFGJKAKNSA-N
InChi Code	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3
Chemical Name	3,3,3-trideuterio-2-(trideuteriomethyl)propanoic 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

ln Vitro	Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
References	[1]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (1327.81 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (22.09 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 (22.09 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 (22.09 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	10.6225 mL	53.1124 mL	106.2248 mL
	5 mM	2.1245 mL	10.6225 mL	21.2450 mL
	10 mM	1.0622 mL	5.3112 mL	10.6225 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.