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| Targets |
As a stable isotope-labeled compound, Ethyl octanoate-d15 does not have a specific pharmacological target. It is classified under Isotope-Labeled Compounds and is used primarily as an analytical tool. The compound is used in the preparation of β-cyclodextrins as nano-drug delivery encasements and in the synthesis of second-generation biodiesels via palladium catalysis.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
Ethyl octanoate-d15 does not exhibit intrinsic pharmacological activity. Its primary in vitro application is as an internal standard for the quantification of Ethyl octanoate in various matrices. Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. |
| ln Vivo |
In vivo, Ethyl octanoate-d15 is used as a tracer to study the metabolism and pharmacokinetics of Ethyl octanoate and related fatty acid esters. The deuterium label allows for precise tracking of the compound in biological systems. Deuteration may affect a drug's pharmacokinetic and metabolic properties, which is a consideration in drug development.
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| Enzyme Assay |
Ethyl octanoate-d15 is used as an internal standard in analytical assays such as GC-MS and LC-MS. Typical protocols involve spiking the deuterated compound into samples prior to extraction and analysis. The labeled compound co-elutes with the unlabeled analyte but is detected at a different mass-to-charge ratio, allowing for precise quantification and correction for matrix effects.
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| Cell Assay |
In vitro cell-based experiments using Ethyl octanoate-d15 typically involve treating cells with the compound and analyzing its uptake and metabolism by mass spectrometry. The compound can be used to study fatty acid metabolism and ester hydrolysis in various cell types. Concentrations are typically in the micromolar range, and incubation times vary depending on the experimental design.
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| Animal Protocol |
In vivo animal studies using Ethyl octanoate-d15 involve administering the compound to rodents via oral or intravenous routes. Blood samples are collected at various time points, and the concentration of the labeled compound is measured by mass spectrometry. Tissue distribution and metabolic profiling can also be performed to study the compound's pharmacokinetics.
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| ADME/Pharmacokinetics |
Ethyl octanoate-d15 exhibits pharmacokinetic properties similar to those of unlabeled Ethyl octanoate. As a fatty acid ester, it is rapidly hydrolyzed by esterases in the gastrointestinal tract and liver. The compound is absorbed and metabolized to octanoic acid and ethanol. The deuterium label provides a distinct mass shift for analytical detection without significantly altering the compound's physicochemical properties.
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| Toxicity/Toxicokinetics |
Ethyl octanoate-d15 is considered safe for research use at typical concentrations. The compound is stable if stored under recommended conditions. As a stable isotope-labeled compound, it is not intended for therapeutic use and is handled under standard laboratory safety practices. The compound should be stored at room temperature and re-analyzed for chemical purity after three years.
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| References | |
| Additional Infomation |
Ethyl octanoate-d15 has a molecular formula of C₁₀H₉D₁₀O₂ and a molecular weight of 187.36. It is stored at -20°C in pure form for up to 3 years, at 4°C for up to 2 years, and in solvent at -80°C for up to 6 months. The compound is primarily used as an internal standard for mass spectrometry-based quantification.
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| Molecular Formula |
C10H20O2
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|---|---|
| Molecular Weight |
187.357028961182
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| Exact Mass |
187.24
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| CAS # |
1219798-38-5
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| Related CAS # |
Ethyl octanoate;106-32-1
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| PubChem CID |
91748627
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
207.5±3.0 °C at 760 mmHg
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| Flash Point |
75.0±0.0 °C
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| Vapour Pressure |
0.2±0.4 mmHg at 25°C
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| Index of Refraction |
1.423
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| LogP |
3.9
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
12
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| Complexity |
110
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(OCC)(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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| InChi Key |
YYZUSRORWSJGET-MVIIYOROSA-N
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| InChi Code |
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3/i1D3,3D2,5D2,6D2,7D2,8D2,9D2
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| Chemical Name |
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoate
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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 |
| 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 Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.3373 mL | 26.6866 mL | 53.3732 mL | |
| 5 mM | 1.0675 mL | 5.3373 mL | 10.6746 mL | |
| 10 mM | 0.5337 mL | 2.6687 mL | 5.3373 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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