| Size | Price | Stock | Qty |
|---|---|---|---|
| 500mg |
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| Other Sizes |
| Targets |
Monomethyl octanoate has no specific biological target. It serves as a chemical linker in PROTAC design, connecting a target protein-binding ligand to an E3 ubiquitin ligase-binding moiety. The ester group can be hydrolyzed by esterases, but the parent compound is not designed for direct receptor binding. Its activity is derived from its role in PROTAC synthesis.
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|---|---|
| ln Vitro |
In cell-free assays, monomethyl octanoate is used as a starting material for PROTAC synthesis. Its chemical reactivity is characterized by functional group transformations, such as amide bond formation or ester hydrolysis. No specific enzyme inhibition has been reported for the linker itself. It is not typically tested in bioactivity assays on its own.
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| ln Vivo |
No specific in vivo studies for monomethyl octanoate are available. As a linker in PROTACs, its in vivo properties would be determined by the final PROTAC molecule. PROTACs containing monomethyl octanoate have been studied in animal models of cancer and other diseases, but the linker itself is not administered alone.
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| Enzyme Assay |
For non-cell assays, monomethyl octanoate can be analyzed by HPLC or GC. For PROTAC synthesis, the linker is activated by reacting with N,N'-diisopropylcarbodiimide (DIC) and NHS or HOBt. The activated ester is then reacted with an amine-containing ligand to form an amide bond. The product is purified by column chromatography.
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| Cell Assay |
No cell-based assays specific to monomethyl octanoate are available. For PROTAC molecules synthesized from this linker, cellular degradation assays are performed. Target cells are treated with PROTAC (1 nM-10 microM) for 4-24 hours, and target protein levels are assessed by Western blot. DC50 values are determined.
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| Animal Protocol |
No animal studies specific to monomethyl octanoate are available. For PROTACs incorporating this linker, xenograft mouse models are used. Mice bearing tumor xenografts are treated with PROTAC (10-100 mg/kg, IP or PO) daily for 2-4 weeks. Tumor volume is measured, and target protein degradation in tumor tissue is confirmed by Western blot or IHC.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for monomethyl octanoate is not available. As a small molecule (MW 188), it is expected to be well absorbed. However, it is not used therapeutically alone. For PROTACs containing this linker, PK properties are determined by the overall molecule. For research use, store at -20degC as a powder or liquid, protected from light.
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| Toxicity/Toxicokinetics |
Toxicity data for monomethyl octanoate is not available. As a monomethyl ester of suberic acid, it may be hydrolyzed to suberic acid and methanol. Suberic acid is of low toxicity, while methanol is toxic at high doses. The compound is not highly hazardous. For research handling, standard precautions apply. Avoid inhalation and skin contact.
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| Additional Infomation |
Monomethyl octanoate is a research chemical, not an approved drug. It is used as a linker in PROTAC synthesis and as a building block in medicinal chemistry. It is classified as an endogenous metabolite and a fatty acid methyl ester. It is also known as suberic acid monomethyl ester. Purity >98% by GC. For research use only.
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| Molecular Formula |
C9H16O4
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|---|---|
| Molecular Weight |
188.22
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| Exact Mass |
188.105
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| CAS # |
3946-32-5
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| PubChem CID |
554191
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| Appearance |
Colorless to light yellow <17°C solid powder,>19°C liquid
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| Density |
1.047
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| Boiling Point |
185-186ºC18 mm Hg(lit.)
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| Melting Point |
17-19ºC(lit.)
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| Flash Point |
113ºC
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| Index of Refraction |
1.444
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| LogP |
1.585
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
13
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| Complexity |
165
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])=O
|
| InChi Key |
KOVPXZDUVJGGFU-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
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| Chemical Name |
8-methoxy-8-oxooctanoic acid
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| Synonyms |
Suberic acid monomethyl ester
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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 | 5.3129 mL | 26.5647 mL | 53.1293 mL | |
| 5 mM | 1.0626 mL | 5.3129 mL | 10.6259 mL | |
| 10 mM | 0.5313 mL | 2.6565 mL | 5.3129 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.
Products are for research use only; We do not sell to patients
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