Diethyl butylmalonate showed toxicity to T. pyriformis with log(IGC50-1) of 0.557.

Physicochemical Properties

Molecular Formula	C11H20O4
Molecular Weight	216.27
Exact Mass	216.136
CAS #	133-08-4
Related CAS #	Diethyl butylmalonate-d9;1189865-34-6
PubChem CID	67244
Appearance	Colorless to light yellow liquid（Density：0.983 g/cm3）
Density	1.0±0.1 g/cm3
Boiling Point	237.5±0.0 °C at 760 mmHg
Melting Point	119ºC
Flash Point	93.9±0.0 °C
Vapour Pressure	0.0±0.4 mmHg at 25°C
Index of Refraction	1.433
LogP	2.64
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	15
Complexity	183
Defined Atom Stereocenter Count	0
SMILES	CCCCC(C(=O)OCC)C(=O)OCC
InChi Key	RPNFNBGRHCUORR-UHFFFAOYSA-N
InChi Code	InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
Chemical Name	diethyl 2-butylpropanedioate
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]. T I Netzeva, et al. Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis. SAR QSAR Environ Res. 2003 Aug;14(4):265-83.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (462.38 mM) H2O : 1 mg/mL (4.62 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (11.56 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 (11.56 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (11.56 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 25.0 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	4.6238 mL	23.1192 mL	46.2385 mL
	5 mM	0.9248 mL	4.6238 mL	9.2477 mL
	10 mM	0.4624 mL	2.3119 mL	4.6238 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.