1-Hydroxy-2-butanone is a naturally occurring compound found in bamboo juice and has anti-tuberculosis (TB) activity.

Physicochemical Properties

Molecular Formula	C4H8O2
Molecular Weight	88.11
Exact Mass	88.052
CAS #	5077-67-8
PubChem CID	521300
Appearance	Colorless to light yellow liquid
Density	0.987g/cm3
Boiling Point	160ºC at 760mmHg
Flash Point	60ºC
Index of Refraction	1.411
LogP	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	6
Complexity	49.5
Defined Atom Stereocenter Count	0
SMILES	CCC(=O)CO
InChi Key	GFAZHVHNLUBROE-UHFFFAOYSA-N
InChi Code	InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
Chemical Name	1-hydroxybutan-2-one
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

Targets	Human Endogenous Metabolite
References	[1]. Synthesis and biological evaluation of conformationally constrained analogues of the antitubercular agent ethambutol. Bioorg Med Chem. 2007 Sep 1;15(17):5866-76.
Additional Infomation	1-hydroxybutan-2-one is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It is functionally related to a butan-2-one and a butane-1,2-diol. 1-Hydroxybutan-2-one has been reported in Glycyrrhiza glabra with data available.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (1134.94 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (28.37 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 (28.37 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 (28.37 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	11.3494 mL	56.7472 mL	113.4945 mL
	5 mM	2.2699 mL	11.3494 mL	22.6989 mL
	10 mM	1.1349 mL	5.6747 mL	11.3494 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.