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| Other Sizes |
| Targets |
Isopropyl benzoate does not have a pharmacological target. It is an industrial chemical and fragrance ingredient. Its mechanism of action is not relevant to biological systems, as it is not intended for therapeutic use. It may interact with biological systems as a mild irritant, but this is not a pharmacological effect.
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| ln Vitro |
Isopropyl benzoate is not used in pharmacological activity assays. Its properties are evaluated in the context of its use as a solvent, fragrance, and flavoring agent. Its chemical and physical properties, such as odor, solubility, and stability, are characterized for these applications. It is not used in standard pharmacological in vitro assays.
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| ln Vivo |
Isopropyl benzoate is not used as a drug and does not have in vivo pharmacological activity. Its effects are observed in industrial applications where it is used as a solvent or fragrance ingredient. It is not administered to animals or humans for therapeutic purposes.
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| Enzyme Assay |
As an industrial chemical and fragrance ingredient, isopropyl benzoate does not have a typical enzyme/receptor binding assay. Its properties are assessed based on its chemical and physical characteristics, such as purity, odor, and stability. It is not used in standard pharmacological binding assays.
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| Cell Assay |
Isopropyl benzoate is not typically used in cell-based assays. Its applications are primarily in the fragrance, flavoring, and chemical industries. The compound's effects on cells are not a primary focus of study, as it is not intended for biological or therapeutic use. Its safety in biological systems may be assessed for regulatory purposes.
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| Animal Protocol |
Isopropyl benzoate is not used in animal experiments for pharmacological purposes. Its effects are studied in the context of its use as a fragrance and flavoring agent. Animal studies may be conducted for toxicological evaluation to assess its safety for use in consumer products, but these are not typical pharmacological studies.
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| ADME/Pharmacokinetics |
Isopropyl benzoate has a molecular weight of 164.20 and a molecular formula of C10H12O2. It is a colorless liquid with a boiling point of approximately 218°C. It is practically insoluble in water but soluble in organic solvents. Its physical properties are characterized for its use as a solvent and fragrance ingredient.
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| Toxicity/Toxicokinetics |
The toxicological profile of isopropyl benzoate has been evaluated for its use as a fragrance and flavoring agent. It is generally considered safe for use in consumer products at the concentrations typically employed. It may cause mild skin and eye irritation upon contact. Inhalation of vapors may cause respiratory irritation.
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| References | |
| Additional Infomation |
Isopropyl benzoate is a benzoic acid ester.
Isopropyl benzoate is an organic compound used as a solvent, fragrance ingredient, and flavoring agent. It is the ester of benzoic acid and isopropanol. The compound is used in cosmetics, personal care products, and as an intermediate in organic synthesis. It is not a pharmaceutical agent and is not intended for human therapeutic use. It is available from various chemical suppliers for industrial and research purposes. |
| Molecular Formula |
C1H12O2
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|---|---|
| Molecular Weight |
184.2
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| Exact Mass |
164.084
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| CAS # |
939-48-0
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| PubChem CID |
13654
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| Appearance |
Colorless to light yellow liquid
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| Density |
1,01 g/cm3
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| Boiling Point |
218°C
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| Melting Point |
-26.4ºC
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| Flash Point |
102°C
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| Index of Refraction |
1.499
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| LogP |
2.251
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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 |
3
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| Heavy Atom Count |
12
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| Complexity |
146
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C1C=CC=CC=1)OC(C)C
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| InChi Key |
FEXQDZTYJVXMOS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
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| Chemical Name |
propan-2-yl benzoate
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| Synonyms |
AI3 01132; AI3-01132; Isopropyl benzoate
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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 | 5.4289 mL | 27.1444 mL | 54.2888 mL | |
| 5 mM | 1.0858 mL | 5.4289 mL | 10.8578 mL | |
| 10 mM | 0.5429 mL | 2.7144 mL | 5.4289 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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