| Size | Price | |
|---|---|---|
| Other Sizes |
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values
LD50 Rat oral 10,080 mg/kg LD50 RAT ORAL 20.5 G/KG |
|---|---|
| References | |
| Additional Infomation |
Methyl octanoate appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals.
Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester. Methyl octanoate has been reported in Humulus lupulus, Elsholtzia fruticosa, and other organisms with data available. Methyl octanoate is a metabolite found in or produced by Saccharomyces cerevisiae. |
| Molecular Formula |
C9H18O2
|
|---|---|
| Molecular Weight |
158.24
|
| Exact Mass |
158.13
|
| CAS # |
111-11-5
|
| Related CAS # |
Methyl octanoate-d15; 1219798-91-0
|
| PubChem CID |
8091
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
0.9±0.1 g/cm3
|
| Boiling Point |
191.1±3.0 °C at 760 mmHg
|
| Melting Point |
-40°C
|
| Flash Point |
72.8±0.0 °C
|
| Vapour Pressure |
0.5±0.4 mmHg at 25°C
|
| Index of Refraction |
1.418
|
| LogP |
3.37
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
7
|
| Heavy Atom Count |
11
|
| Complexity |
99.7
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCCCCCCC(=O)OC
|
| InChi Key |
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
|
| Chemical Name |
Methyl octanoate
|
| Synonyms |
Methyl octanoate
|
| 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 (631.95 mM)
|
|---|---|
| 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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