| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Methyl 3-oxoheptanoate does not have a defined pharmacological target as it is primarily a flavoring agent and synthetic intermediate. However, it has been shown to have an affinity for the atrial natriuretic peptide receptor, which may be responsible for its fibrillation inhibition activity. The compound is used as a reagent in organic synthesis.
|
|---|---|
| ln Vitro |
Methyl 3-oxoheptanoate is a biochemical reagent that can be utilized in studies pertaining to life sciences as an organic substance or biological material.
Methyl 3-oxoheptanoate has been shown to inhibit the growth of neuroblastomas and other cancer cells. In research settings, the compound is used as a reagent to synthesize 4-oxymethyl-1,2-dioxanes, compounds that exhibit potent anti-malarial activity. It is also used to prepare substituted cyclopenta-[d]-pyrimidines that act as anti-microtubule (anticancer) agents. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for Methyl 3-oxoheptanoate as a therapeutic agent. The compound is used as a synthetic compound with anti-cancer properties in research settings. Its applications are primarily in organic synthesis and flavor research.
|
| Enzyme Assay |
For non-cellular assays, Methyl 3-oxoheptanoate is characterized by standard analytical techniques including NMR, HPLC, and GC to confirm identity and purity. The compound can be evaluated as a substrate in various organic reactions including esterification and condensation reactions. Typical protocols involve dissolving the compound in appropriate solvents and analyzing reaction products.
|
| Cell Assay |
For in vitro cell-based studies, Methyl 3-oxoheptanoate can be used to assess its anti-cancer properties. Cells are cultured under standard conditions and treated with the compound to evaluate effects on cell growth inhibition. The compound is typically dissolved in appropriate solvents and diluted in cell culture medium. Appropriate controls should be included in the experimental design.
|
| Animal Protocol |
For in vivo animal studies, Methyl 3-oxoheptanoate can be formulated using standard injection vehicles. The compound is a liquid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups. The compound is a fluorescent compound that can be used as an affinity label.
|
| ADME/Pharmacokinetics |
Methyl 3-oxoheptanoate has a molecular weight of 158.19 and molecular formula C8H14O3. It appears as a neat liquid. Storage: keep in a cool, dry place protected from light and moisture. The compound is characterized by a fruity aroma. Purity: typically ≥95%.
|
| Toxicity/Toxicokinetics |
Methyl 3-oxoheptanoate is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD50 values and detailed toxicological profiles have not been extensively reported.
|
| Additional Infomation |
Methyl 3-oxoheptanoate (CAS 39815-78-6) is also known as methyl valerylacetate, 3-oxo-heptanoic acid methyl ester, and methyl pentanoylacetate. It is used as a reagent to synthesize anti-malarial compounds and anti-microtubule anticancer agents. The compound is also widely used as a flavoring agent and fragrance in the food and flavor industries.
|
| Molecular Formula |
C8H14O3
|
|---|---|
| Molecular Weight |
158.19
|
| Exact Mass |
158.094
|
| CAS # |
39815-78-6
|
| PubChem CID |
546075
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
0.994 g/mL at 20ºC(lit.)
|
| Boiling Point |
206ºC at 760 mmHg
|
| Flash Point |
79.6ºC
|
| Index of Refraction |
1.421
|
| LogP |
1.308
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
6
|
| Heavy Atom Count |
11
|
| Complexity |
140
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
|
| InChi Key |
CZTKGERSDUGZPQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3
|
| Chemical Name |
methyl 3-oxoheptanoate
|
| 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) |
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
|
|---|---|
| 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 | 6.3215 mL | 31.6076 mL | 63.2151 mL | |
| 5 mM | 1.2643 mL | 6.3215 mL | 12.6430 mL | |
| 10 mM | 0.6322 mL | 3.1608 mL | 6.3215 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
Copyright 2020 InvivoChem LLC | All Rights Reserved
