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| Other Sizes |
| Targets |
The molecular targets of 4-Methylumbelliferyl octanoate are esterases, particularly caprylate esterase (C8 esterase). The compound is a substrate for porcine pancreatic lipase. In Salmonella, it interacts with the C8 esterase in a specific manner, leading to the release of fluorescent 4-methylumbelliferone. The compound's primary function is as a diagnostic tool rather than a pharmacologically active agent targeting a specific therapeutic pathway.
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| ln Vitro |
In vitro activity of 4-Methylumbelliferyl octanoate is assessed through its hydrolysis by esterases. The compound is non-fluorescent, but upon enzymatic cleavage, it releases the highly fluorescent 4-methylumbelliferone. This property makes it a valuable substrate for detecting esterase activity in various biological samples. The compound's utility as a fluorogenic substrate has been demonstrated in enzymatic assays and diagnostic applications.
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| ln Vivo |
In vivo studies of 4-Methylumbelliferyl octanoate are not typically conducted as it is primarily a diagnostic reagent. The compound is used in vitro for the detection of esterase activity in clinical samples. Its fluorescence-based detection method allows for rapid identification of Salmonella in clinical labs. No therapeutic or pharmacological in vivo studies have been reported.
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| Enzyme Assay |
Typical in vitro assays for 4-Methylumbelliferyl octanoate involve incubating the substrate with the enzyme or biological sample in buffer at 37°C for 15-60 minutes. The reaction is monitored by fluorescence spectroscopy with excitation at 366 nm and emission at 485 nm. For Salmonella detection, the substrate is incorporated into culture media or used in a rapid test format. The intensity of fluorescence is proportional to the esterase activity in the sample.
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| Cell Assay |
Cell-based assays for 4-Methylumbelliferyl octanoate are not typically performed in mammalian cell lines. The compound is primarily used in cell-free enzymatic assays or in bacterial cultures for diagnostic purposes. In bacterial cultures, the substrate is added to the medium, and fluorescence is measured to detect esterase-producing bacteria such as Salmonella. The compound is not typically used in mammalian cell-based assays.
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| Animal Protocol |
In vivo animal experiments for 4-Methylumbelliferyl octanoate are not conducted as the compound is a diagnostic reagent used in vitro. It is not administered to animals for therapeutic or pharmacological studies. Its use is limited to laboratory applications for detecting esterase activity.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 4-Methylumbelliferyl octanoate are not relevant as the compound is a diagnostic reagent, not a therapeutic agent. It is not intended for systemic administration. The compound is used in vitro and is not absorbed or distributed in the body. No PK studies have been reported.
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| Toxicity/Toxicokinetics |
Toxicological data for 4-Methylumbelliferyl octanoate are limited. As a diagnostic reagent, it is used in small quantities in laboratory settings and is not intended for human consumption or systemic exposure. Standard laboratory safety precautions should be followed when handling the compound. No significant toxicity has been reported for this compound.
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| References |
[1]. Melius P, et al. Studies on 4-methylumbelliferone caprylate as a substrate for hog pancreatic lipase. Anal Biochem. 1970 Oct;37(2):395-401.
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| Additional Infomation |
4-Methylumbelliferyl octanoate is a fluorogenic substrate for esterases with C8 activity. It is used as a substrate for porcine pancreatic lipase and as a tool to identify Salmonella in clinical labs. Upon cleavage by esterases, the compound releases fluorescent 4-methylumbelliferone. It is a research and diagnostic reagent and is not approved for any therapeutic indication.
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| Molecular Formula |
C18H22O4
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|---|---|
| Molecular Weight |
302.36
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| Exact Mass |
302.151
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| CAS # |
20671-66-3
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| PubChem CID |
3082165
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
441.1±40.0 °C at 760 mmHg
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| Melting Point |
44ºC ± 1ºC
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| Flash Point |
219.7±25.7 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.527
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| LogP |
5.05
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
22
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| Complexity |
427
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
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| InChi Key |
WZEWYQWWSCVHCP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H22O4/c1-3-4-5-6-7-8-17(19)21-14-9-10-15-13(2)11-18(20)22-16(15)12-14/h9-12H,3-8H2,1-2H3
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| Chemical Name |
(4-methyl-2-oxochromen-7-yl) octanoate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
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| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.3073 mL | 16.5366 mL | 33.0732 mL | |
| 5 mM | 0.6615 mL | 3.3073 mL | 6.6146 mL | |
| 10 mM | 0.3307 mL | 1.6537 mL | 3.3073 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.
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