Glurate (4-Acetylbutyric acid; 5-Oxohexanoic acid) may be utilized to construct antiviral compounds (acyclic nucleoside esters) (information disclosed in patent WO1997030052A1).

Physicochemical Properties

Molecular Formula	C6H10O3
Molecular Weight	130.14
Exact Mass	130.063
CAS #	3128-06-1
PubChem CID	18407
Appearance	Colorless to light yellow liquid（Density：1.09 g/cm3）
Density	1.09 g/mL at 25 °C(lit.)
Boiling Point	274-275 °C(lit.)
Melting Point	13-14 °C(lit.)
Flash Point	>230 °F
Index of Refraction	n20/D 1.4451(lit.)
LogP	0.83
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	9
Complexity	118
Defined Atom Stereocenter Count	0
SMILES	O=C(O)CCCC(C)=O
InChi Key	MGTZCLMLSSAXLD-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
Chemical Name	5-oxohexanoic 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]. Per Engelhardt, et al. Synthesis of acyclic nucleosides. Patent WO1997030052A1.

Additional Infomation

5-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate. 4-Acetylbutyric acid has been reported in Acaciella angustissima with data available. See also: 5-Oxohexanoate (annotation moved to).

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (768.40 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (19.21 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 (19.21 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 (19.21 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	7.6840 mL	38.4202 mL	76.8403 mL
	5 mM	1.5368 mL	7.6840 mL	15.3681 mL
	10 mM	0.7684 mL	3.8420 mL	7.6840 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.