| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Allyl heptanoate does not target a specific protein or enzyme as a pharmacological agent. Its utility is as a flavor and fragrance ingredient rather than as a drug targeting specific molecular targets. The compound may interact with olfactory receptors, but this is not a pharmacological target.
|
|---|---|
| ln Vitro |
A biochemical reagent called allyl heptanoate can be utilized in life science research as an organic substance or biological material.
The in vitro activity of Allyl heptanoate is its function as a flavor and fragrance compound. The compound has a characteristic fruity, sweet odor and is commonly used in the fragrance and flavor industry to add a pear-like or fruity note to products. |
| ln Vivo |
No significant in vivo activity has been reported for Allyl heptanoate as a therapeutic agent. The compound is primarily utilized as a flavor and fragrance ingredient rather than a pharmacologically active compound. It is not intended for therapeutic use in living organisms.
|
| Enzyme Assay |
In vitro assays for Allyl heptanoate are not typically performed in the context of enzyme or receptor binding, as the compound is a flavor and fragrance ingredient rather than a drug targeting specific biological targets.
|
| Cell Assay |
For in vitro cellular experiments, Allyl heptanoate is not typically used in cell-based assays. The compound is primarily used in the flavor and fragrance industry.
|
| Animal Protocol |
In vivo animal experiments with Allyl heptanoate are not commonly performed, as the compound is primarily used as a flavor and fragrance ingredient rather than a therapeutic candidate.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of Allyl heptanoate have not been extensively characterized, as the compound is a flavor and fragrance ingredient rather than a drug candidate. The compound has a molecular weight of 170.25 g/mol and is a liquid at room temperature with a melting point of -66°C. It is insoluble in water.
|
| Toxicity/Toxicokinetics |
Allyl heptanoate is generally recognized as safe for use as a flavor ingredient. Standard laboratory safety precautions should be observed when handling this chemical reagent.
|
| Additional Infomation |
2-Propylene heptanoate is a fatty acid ester.
Allyl heptanoate (Prop-2-en-1-yl heptanoate) (CAS#: 142-19-8) is an organic ester formed from allyl alcohol and heptanoic acid. It is commonly used in the fragrance and flavor industry to add a fruity note to perfumes, food, and beverages. The compound has no clinical or therapeutic applications. |
| Molecular Formula |
C10H18O2
|
|---|---|
| Molecular Weight |
170.25
|
| Exact Mass |
170.13
|
| CAS # |
142-19-8
|
| PubChem CID |
8878
|
| Appearance |
Colorless to light yellow liquid（Density：0.885 g/cm3）
|
| Density |
0.9±0.1 g/cm3
|
| Boiling Point |
214.0±9.0 °C at 760 mmHg
|
| Melting Point |
-66 °C
|
| Flash Point |
82.2±0.0 °C
|
| Vapour Pressure |
0.2±0.4 mmHg at 25°C
|
| Index of Refraction |
1.432
|
| LogP |
3.65
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
8
|
| Heavy Atom Count |
12
|
| Complexity |
130
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O(C([H])([H])C([H])=C([H])[H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O
|
| InChi Key |
SJWKGDGUQTWDRV-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
|
| Chemical Name |
prop-2-enyl heptanoate
|
| 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 (~587.4 mM; with ultrasonication)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.68 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (14.68 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (14.68 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.8737 mL | 29.3686 mL | 58.7372 mL | |
| 5 mM | 1.1747 mL | 5.8737 mL | 11.7474 mL | |
| 10 mM | 0.5874 mL | 2.9369 mL | 5.8737 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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