Chlorobutanol hemihydrate is an active molecular preservative. Chlorobutanol hemihydrate is resistant to a variety of Gram-positive (Gram+) and Gram-negative (Gram+) bacteria, as well as several mold spores and fungi, and is extensively used in the food and cosmetics industries.

Physicochemical Properties

Molecular Formula	C4H7CL3O.1/2H2O
Molecular Weight	186.46
Exact Mass	369.923
CAS #	6001-64-5
Related CAS #	Chlorobutanol;57-15-8
PubChem CID	5284505
Appearance	White to yellow solid powder
Boiling Point	167ºC
Melting Point	75-79ºC
Flash Point	100ºC
LogP	2.063
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	17
Complexity	83.8
Defined Atom Stereocenter Count	0
SMILES	ClC(C(C([H])([H])[H])(C([H])([H])[H])O[H])(Cl)Cl
InChi Key	WRWLCXJYIMRJIN-UHFFFAOYSA-N
InChi Code	InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
Chemical Name	1,1,1-trichloro-2-methylpropan-2-ol;hydrate
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]. Smoak IW, et al. Chlorobutanol: maternal serum levels and placental transfer in the mouse. Vet Hum Toxicol. 1997 Oct;39(5):287-90. [2]. Friesen WT, et al. The antibacterial stability of chlorobutanol stored in polyethylene bottles. Am J Hosp Pharm. 1971 Jul;28(7):507-12.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (536.31 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (13.41 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 (13.41 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 (13.41 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	5.3631 mL	26.8154 mL	53.6308 mL
	5 mM	1.0726 mL	5.3631 mL	10.7262 mL
	10 mM	0.5363 mL	2.6815 mL	5.3631 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.