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| Other Sizes |
| Targets |
Isopentyl octanoate does not have a biological target as it is used as a flavoring agent and fragrance ingredient. Its primary interactions are with olfactory receptors, where it produces a fruity aroma. The compound is not used as a therapeutic agent, and its biological effects are not the focus of its applications. Its main utility is in the food and fragrance industries.
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| ln Vitro |
For life science-related research, isopentyl octanoate is a biochemical reagent that can be utilized as an organic compound or biological material.
In vitro activity is not assessed for this compound in a pharmacological context, as it is used as a flavoring agent and fragrance ingredient. Its chemical properties, such as its fruity aroma and ester structure, are the basis for its applications. The compound may be used as a standard in analytical chemistry for the identification of esters in food and fragrance products. No systematic in vitro pharmacological profiling is performed. |
| ln Vivo |
In vivo biological activity of Isopentyl octanoate is limited to its metabolism as an ester. When ingested, it is likely hydrolyzed by esterases to release isopentyl alcohol and octanoic acid. These metabolites are further metabolized and excreted. The compound is not used as a therapeutic agent, and its biological effects are not the focus of its applications.
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| Enzyme Assay |
Non-cellular experiments for Isopentyl octanoate typically involve its characterization as a flavor compound or its use in food chemistry. The compound's purity and identity are confirmed by GC and GC-MS. Its ester structure makes it a useful standard for the analysis of esters in various matrices. The compound's physical properties, such as its boiling point and density, are also characterized.
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| Cell Assay |
Cell-based assays are not typically performed with Isopentyl octanoate, as it is primarily used as a flavoring agent and fragrance ingredient. It is not tested in cell culture models for pharmacological activity. The compound's applications in research are limited to the food and fragrance industries.
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| Animal Protocol |
In vivo animal studies are not performed with this compound in a therapeutic context. Its applications are confined to the food and fragrance industries. No efficacy or safety studies in animal models are available for therapeutic use. The compound is not intended for human or veterinary use as a drug. Researchers should consult safety data sheets for handling and disposal guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Isopentyl octanoate are not extensively characterized. Its molecular weight is 214.35 g/mol, and it is a liquid at room temperature. The compound is lipophilic and soluble in organic solvents. When ingested, it is likely hydrolyzed by esterases to isopentyl alcohol and octanoic acid. No detailed pharmacokinetic data are available.
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| Toxicity/Toxicokinetics |
Toxicological data for Isopentyl octanoate indicate that it is generally recognized as safe for use as a food flavoring agent. The compound is not considered highly toxic. It should be handled with appropriate safety precautions, as it may be irritating to skin and eyes. No carcinogenic or reproductive toxicity data are available. Researchers should consult the safety data sheet for specific hazard information.
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| Additional Infomation |
3-Methylbutyloctanoate is a fatty acid ester formed by the condensation of isoamyl alcohol and octanoic acid. It is a metabolite functionally related to isoamyl alcohol and octanoic acid. 3-Methylbutyloctanoate has been reported and data are available for detection in Bothriochloa bladhii. 3-Methylbutyloctanoate is a metabolite found or produced in Saccharomyces cerevisiae.
Isopentyl octanoate is an ester used as a flavoring agent and fragrance ingredient. Its CAS number is 2035-99-6. The compound is available with a purity of ≥98% from various suppliers. It is used in foods, perfumes, and as a solvent and synthetic intermediate. The compound is not approved for therapeutic use but is an important ingredient in the food and fragrance industries. It should be stored in a cool, well-ventilated area away from ignition sources. |
| Molecular Formula |
C13H26O2
|
|---|---|
| Molecular Weight |
214.35
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| Exact Mass |
214.193
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| CAS # |
2035-99-6
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| PubChem CID |
16255
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.861 g/mL at 25 °C(lit.)
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| Boiling Point |
267-268 °C
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| Flash Point |
>230 °F
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| Vapour Pressure |
0.0236mmHg at 25°C
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| Index of Refraction |
n20/D 1.426(lit.)
|
| LogP |
3.936
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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 |
10
|
| Heavy Atom Count |
15
|
| Complexity |
153
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCCCCCCC(=O)OCCC(C)C
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| InChi Key |
XKWSWANXMRXDES-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
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| Chemical Name |
3-methylbutyl 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 |
| 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 | 4.6653 mL | 23.3263 mL | 46.6527 mL | |
| 5 mM | 0.9331 mL | 4.6653 mL | 9.3305 mL | |
| 10 mM | 0.4665 mL | 2.3326 mL | 4.6653 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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