| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
The primary targets of (Ethoxymethyl)benzene are not well-defined, as it is an endogenous metabolite rather than a therapeutic agent. As a benzyl ether, it may interact with various metabolic pathways involving ether cleavage and oxidation. The compound may also serve as a substrate for cytochrome P450 enzymes involved in the metabolism of xenobiotics and endogenous compounds. Its presence in plants suggests it may have ecological or physiological functions in those organisms. These characteristics make it relevant for metabolomics and natural product research.
|
|---|---|
| ln Vitro |
In vitro, (Ethoxymethyl)benzene is studied primarily as an endogenous metabolite and a reference compound in analytical chemistry. It is used in the development and validation of analytical methods for the quantification of benzyl ethers and related compounds in biological samples. The compound’s metabolic stability and conversion to other metabolites can be studied using liver microsomes or hepatocyte cultures. Its presence in plant extracts makes it of interest for natural product research and phytochemical analysis. These in vitro activities support its use in metabolomics, analytical chemistry, and natural product research.
|
| ln Vivo |
In vivo, (Ethoxymethyl)benzene is an endogenous metabolite that is naturally present in the human body. It has been found in plants of the genus Artemisia judaica and Curcuma amada, suggesting it may have physiological or ecological functions. However, its specific in vivo functions and metabolic roles have not been extensively characterized. The compound is not used as a therapeutic agent and does not have defined pharmacological effects in vivo. Further research is needed to elucidate its biological significance and potential physiological roles.
|
| Enzyme Assay |
In vitro enzyme/receptor binding (cell-free) assays for (Ethoxymethyl)benzene are not typically conducted, as it is not a conventional enzyme inhibitor or receptor ligand. However, its metabolism can be studied using liver microsomes or recombinant cytochrome P450 enzymes. The compound is incubated with enzyme preparations at concentrations ranging from 0.1-1000 μM, and metabolite formation is monitored by GC-MS or LC-MS. The activity of enzymes involved in ether cleavage (e.g., CYP450 enzymes) can be assessed. All assays include appropriate controls and reference compounds.
|
| Cell Assay |
In vitro cell-based assays for (Ethoxymethyl)benzene are limited, as the compound is primarily studied as a metabolite rather than a pharmacologically active compound. Cytotoxicity studies may be performed to assess safety. Cells are treated with compound concentrations ranging from 0.1-1000 μM for 24-72 hours. Cell viability is assessed using MTT assays. The compound’s effects on cellular metabolism may be evaluated using metabolomics approaches. All experiments include vehicle controls.
|
| Animal Protocol |
In vivo animal studies with (Ethoxymethyl)benzene are limited, as the compound is an endogenous metabolite rather than a therapeutic agent. Pharmacokinetic and metabolism studies may be conducted in rodents to characterize its formation and elimination. The compound is administered via oral or intravenous routes at doses ranging from 1-50 mg/kg. Plasma and urine samples are collected at multiple time points and analyzed by GC-MS or LC-MS. Each group consists of 6-10 animals with appropriate controls.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of (Ethoxymethyl)benzene have not been extensively characterized. As a small, lipophilic molecule (logP 2.223), it is expected to have good oral bioavailability and tissue distribution. The compound is soluble in DMSO at approximately 100 mg/mL. Metabolism likely occurs through O-deethylation and oxidation, with elimination via renal excretion. Detailed PK parameters such as half-life, Cmax, and AUC require further investigation.
|
| Toxicity/Toxicokinetics |
Toxicological data for (Ethoxymethyl)benzene are limited, as it is an endogenous metabolite. No significant toxicity has been reported. The compound is considered safe for research use at the concentrations employed in analytical and metabolism studies. However, as with all research chemicals, appropriate safety precautions should be taken during handling, including use of personal protective equipment and adequate ventilation. Comprehensive toxicological studies have not been conducted.
|
| Additional Infomation |
Benzyl ethyl ether is a type of benzyl ether. It has been reported that benzyl ethyl ether has been found in plants of the genus Artemisia judaica and Curcuma amada, and relevant data are available for reference.
(Ethoxymethyl)benzene (benzyl ethyl ether) is an endogenous metabolite and a type of benzyl ether found in plants and humans. It is used as a research chemical in metabolomics, analytical chemistry, and natural product research. The compound is not approved for diagnostic or therapeutic use and is intended for research purposes only. It is typically supplied as a colorless to light yellow liquid with a purity of ≥98%. Its presence in plants such as Artemisia judaica and Curcuma amada makes it of interest for phytochemical studies. |
| Molecular Formula |
C9H12O
|
|---|---|
| Molecular Weight |
136.19098
|
| Exact Mass |
136.089
|
| CAS # |
539-30-0
|
| PubChem CID |
10873
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
0.938 g/cm3
|
| Boiling Point |
185ºC at 760 mmHg
|
| Flash Point |
52.9ºC
|
| Index of Refraction |
1.493
|
| LogP |
2.223
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
10
|
| Complexity |
74.8
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCOCC1=CC=CC=C1
|
| InChi Key |
AXPZDYVDTMMLNB-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
|
| Chemical Name |
ethoxymethylbenzene
|
| 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 (~734.27 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.36 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 (18.36 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 (18.36 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 | 7.3427 mL | 36.7134 mL | 73.4268 mL | |
| 5 mM | 1.4685 mL | 7.3427 mL | 14.6854 mL | |
| 10 mM | 0.7343 mL | 3.6713 mL | 7.3427 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
