| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Human Endogenous Metabolite
1-Hydroxy-2-butanone does not have a specific biological target itself but serves as a chemical intermediate for the synthesis of bioactive compounds. The hydroxyl and ketone functional groups allow for various chemical transformations including oxidation, reduction, and condensation reactions. The compound is used in the synthesis of pharmaceuticals and agrochemicals as a building block. Its biological activity, if any, would depend on the final compounds synthesized from this intermediate. |
|---|---|
| ln Vitro |
The in vitro activity of 1-Hydroxy-2-butanone is typically assessed in the context of its use as a chemical intermediate rather than as a biologically active compound. It is used in organic synthesis for the preparation of various target molecules. The compound's reactivity and suitability for specific chemical transformations are evaluated in synthetic chemistry studies. As a flavor and fragrance compound, its organoleptic properties may be assessed by sensory evaluation.
|
| ln Vivo |
In vivo studies for 1-Hydroxy-2-butanone are not extensively documented as the compound is primarily used as a chemical intermediate rather than a therapeutic agent. As a simple organic compound, it may be metabolized through normal metabolic pathways. The compound is used in the synthesis of pharmaceuticals and agrochemicals, and its safety profile would be evaluated in the context of the final products rather than the intermediate itself.
|
| Enzyme Assay |
For chemical synthesis applications, 1-Hydroxy-2-butanone is used as a starting material for various organic reactions. The compound can be oxidized to 2,3-butanedione or reduced to 1,2-butanediol. It can also undergo condensation reactions with various nucleophiles. The progress of reactions is monitored by TLC, GC, or HPLC. The compound's purity and identity are confirmed by NMR, IR, and mass spectrometry.
|
| Cell Assay |
For cellular studies, 1-Hydroxy-2-butanone is not typically used as a biologically active compound. As a chemical intermediate, it is not directly tested on cells for therapeutic applications. However, in toxicology studies, the compound may be evaluated for its effects on cell viability using standard assays such as MTT. Metabolism studies may be conducted using liver microsomes or hepatocyte cultures to assess the compound's biotransformation.
|
| Animal Protocol |
For in vivo toxicology studies, 1-Hydroxy-2-butanone may be evaluated in animal models as part of safety assessments. Rodents would be administered the compound via oral gavage at various doses. Endpoints would include clinical observations, body weight changes, organ weights, and histopathological examination of tissues. However, detailed in vivo protocols for 1-Hydroxy-2-butanone as a therapeutic agent have not been extensively reported.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of 1-Hydroxy-2-butanone have not been fully characterized in the available literature. As a small hydrophilic molecule with a molecular weight of 88.11, it is expected to be readily absorbed and distributed throughout the body. Metabolism likely involves oxidation of the hydroxyl group or reduction of the ketone, followed by conjugation and excretion. Comprehensive PK studies are needed to fully understand its ADME properties.
|
| Toxicity/Toxicokinetics |
1-Hydroxy-2-butanone is a chemical reagent intended for research and synthetic use only and is not approved for human therapeutic use. As a hydroxy ketone, it is used as a building block in the synthesis of various pharmaceuticals, agrochemicals, and fine chemicals. Standard laboratory safety precautions should be followed when handling this compound.
|
| References | |
| Additional Infomation |
1-Hydroxybut-2-one is a primary α-hydroxy ketone, derived from the oxidation of the 2-hydroxyl group in butane-1,2-diol to form the corresponding ketone. Functionally, it is related to butane-2-one and butane-1,2-diol. It has been reported that 1-hydroxybut-2-one is present in licorice (Glycyrrhiza glabra), and relevant data are available.
1-Hydroxy-2-butanone is a simple hydroxy ketone with molecular formula C4H8O2 and molecular weight 88.11. It is used as a building block in the synthesis of pharmaceuticals, agrochemicals, and fine chemicals, and in flavor and fragrance applications. The compound is for research and synthetic use only and has not been approved for clinical applications. |
| 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)
|
| 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. View More
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. |
| 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
