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| Targets |
Methyl octanoate primarily targets the TRPA1 receptor, where it exhibits agonist activity at 1000 µM with an activity level of 33.0% relative to allyl isothiocyanate (AITC). It also targets enzymes involved in catalytic decarboxylation and decarbonylation reactions. The compound's biochemical pathways involve the decarboxylation and decarbonylation of hydrocarbons, leading to the production of C7 and C8 hydrocarbons. It has been identified as a component in insect communication, specifically as a sex pheromone component in the bagworm moth, Megalophanes viciella. The compound also functions as a metabolite.
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| ln Vitro |
In vitro studies have demonstrated that Methyl octanoate exhibits agonist activity at the TRPA1 receptor at a concentration of 1000 µM, demonstrating an activity level of 33.0% relative to allyl isothiocyanate (AITC). The compound also exhibits antimicrobial properties, making it a candidate for food preservation applications. As a volatile compound, it is an aroma component of persimmon wine. Its role as a metabolite has been characterized. The compound's derivatives have been identified as key components in insect communication. These in vitro findings support its applications in food science, pharmacology, and ecological research.
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| ln Vivo |
In vivo studies of Methyl octanoate are limited, as the compound is primarily used as a research chemical and flavor compound. Its derivatives have been identified as key components in insect communication, specifically as a main sex pheromone component in the bagworm moth, Megalophanes viciella. As a fatty acid methyl ester, it would be absorbed through the gastrointestinal tract and metabolized through standard lipid pathways. Its antimicrobial properties suggest potential for in vivo evaluation in food preservation or infection models. Its role as a metabolite indicates it is processed by the body. Further research is needed to fully characterize its in vivo effects.
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| Enzyme Assay |
In vitro receptor binding assays for Methyl octanoate typically involve testing its agonist activity at the TRPA1 receptor. Receptor activation is measured using calcium imaging or electrophysiological methods in cells expressing the receptor. The compound's activity is compared to a standard agonist such as allyl isothiocyanate (AITC). For antimicrobial activity, standard disc diffusion or broth microdilution methods are employed to determine minimum inhibitory concentrations (MICs) against various bacterial and fungal strains. For metabolic studies, enzyme assays are performed to measure the compound's involvement in decarboxylation and decarbonylation reactions. All assays are performed with appropriate controls and standardized protocols.
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| Cell Assay |
In vitro cell-based assays for Methyl octanoate involve culturing cells expressing the TRPA1 receptor to evaluate its agonist activity. Cells are treated with varying concentrations of the compound (up to 1000 µM) and receptor activation is measured. For antimicrobial studies, bacterial or fungal cultures are treated with the compound and cell viability is monitored by optical density measurements or colony counting. Cell viability is assessed using standard assays to ensure that observed effects are not due to cytotoxicity. All experiments are performed in triplicate with appropriate controls (vehicle control, positive control with known agonist) to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments for Methyl octanoate are primarily conducted in the context of insect pheromone research. Insects such as bagworm moths are exposed to the compound or its derivatives, and behavioral responses are monitored to assess its role as a sex pheromone component. Parameters assessed include attraction, mating behavior, and pheromone gland analysis. For food science applications, animals may be exposed to the compound to evaluate its safety as a flavoring agent. Parameters assessed include body weight, food consumption, and general health. Control groups receiving vehicle alone are included for comparison. All procedures comply with institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Methyl octanoate reflect its nature as a fatty acid methyl ester. It has a molecular weight of 158.24 and the molecular formula C9H18O2. The compound is likely to be poorly soluble in water, which could impact its absorption and distribution in the body. As a small lipophilic molecule, it can cross biological membranes readily. The compound is metabolized through standard lipid pathways involving ester hydrolysis and beta-oxidation. Its volatility suggests it can be eliminated through exhalation. Complete pharmacokinetic profiling including half-life, clearance, and bioavailability would require further systematic studies.
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| Toxicity/Toxicokinetics |
Non-Human Toxicity Values
Oral LD50 in rats: 10,080 mg/kg Oral LD50 in rats: 20.5 g/kg The toxicity profile of Methyl octanoate has been evaluated in the context of its use as a food flavoring compound and research chemical. The compound has a role as an ester narcotic, suggesting potential for narcotic effects at high concentrations. Its solubility in water is poor, which could affect its toxicity profile. As a fatty acid methyl ester, it is expected to have low acute toxicity. Proper handling procedures including use of personal protective equipment are recommended when working with pure compound. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile. |
| References | |
| Additional Infomation |
Methyl octanoate is a colorless liquid, insoluble in water, with a density similar to water. It is used in the manufacture of other chemicals. Methyl octanoate is a fatty acid methyl ester, formed by the condensation of the carboxyl group of octanoic acid with the hydroxyl group of methanol. It is a metabolite. It is both a fatty acid methyl ester and an octanoate ester. Methyl octanoate has been reported to be detected in hops (Humulus lupulus), Elsholtzia fruticosa, and other organisms with relevant data. Methyl octanoate is a metabolite found in or produced by Saccharomyces cerevisiae.
Methyl octanoate (CAS# 111-11-5) is also known as methyl caprylate and caprylic acid methyl ester. It has the molecular formula C9H18O2 and a molecular weight of 158.24. The compound is a volatile aroma component of persimmon wine. It exhibits agonist activity at the TRPA1 receptor at 1000 µM (33.0% relative to AITC). The compound exhibits antimicrobial properties. Its derivatives have been identified as sex pheromone components in the bagworm moth, Megalophanes viciella. It functions as a metabolite and has a role as an ester narcotic. The compound is intended for research use only. |
| Molecular Formula |
C9H18O2
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|---|---|
| Molecular Weight |
158.24
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| Exact Mass |
158.13
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| CAS # |
111-11-5
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| Related CAS # |
Methyl octanoate-d15; 1219798-91-0
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| PubChem CID |
8091
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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 |
191.1±3.0 °C at 760 mmHg
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| Melting Point |
-40 °C
; -40 °C
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| Flash Point |
72.8±0.0 °C
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| Vapour Pressure |
0.5±0.4 mmHg at 25°C
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| Index of Refraction |
1.418
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| LogP |
3.37
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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 |
7
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| Heavy Atom Count |
11
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| Complexity |
99.7
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCCCCCCC(=O)OC
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| InChi Key |
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
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| Chemical Name |
Methyl octanoate
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| Synonyms |
Methyl 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) |
DMSO: 100 mg/mL (631.95 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.80 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 (15.80 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 (15.80 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 | 6.3195 mL | 31.5976 mL | 63.1951 mL | |
| 5 mM | 1.2639 mL | 6.3195 mL | 12.6390 mL | |
| 10 mM | 0.6320 mL | 3.1598 mL | 6.3195 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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