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| Other Sizes |
| Targets |
Ethyl (E)-2-hexenoate does not have a defined pharmacological target as it is a flavor and fragrance compound. The compound is an ester formed from ethanol and (E)-2-hexenoic acid, characterized by a fruity, apple-like aroma. It belongs to a group of unsaturated esters featuring a trans double bond at the second carbon of the hexene chain. It has a role as a metabolite.
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| ln Vitro |
For life science-related study, ethyl (E)-2-hexenoate is a biochemical reagent that can be utilized as an organic substance or biological material.
No specific in vitro pharmacological activity data are available for Ethyl (E)-2-hexenoate as a drug candidate. In research settings, the compound is used as a flavor and fragrance chemical compound. Its activity is assessed in terms of flavor and fragrance properties rather than biological activity. The compound is a metabolite. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for Ethyl (E)-2-hexenoate as a therapeutic agent. The compound is used primarily as a flavor and fragrance compound. It is not administered to animals for pharmacological evaluation. Its applications are limited to flavor, fragrance, and food industries.
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| Enzyme Assay |
For non-cellular assays, Ethyl (E)-2-hexenoate is characterized by standard analytical techniques including GC, HPLC, NMR, and mass spectrometry to confirm identity and purity. The compound has a boiling point of 110-111°C, density of 0.905 at 25°C, and refractive index of 1.4340. Storage: room temperature in a cool and dark place (<15°C). The compound is listed as a food additive by the FDA.
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| Cell Assay |
For in vitro cell-based studies, Ethyl (E)-2-hexenoate is not typically used as a direct test compound. It is used as a flavor and fragrance compound. If handled in a biological laboratory context, standard safety precautions should be taken. The compound is a liquid at room temperature.
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| Animal Protocol |
For in vivo animal studies, Ethyl (E)-2-hexenoate 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. Standard handling procedures for esters should be followed.
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| ADME/Pharmacokinetics |
Ethyl (E)-2-hexenoate has a molecular weight of 142.20 and formula C₈H₁₄O₂. It has a boiling point of 110-111°C and density of 0.905 at 25°C. Refractive index: 1.4340. Flash point: 62°C. Storage: room temperature in a cool and dark place (<15°C). The compound appears as a colorless liquid.
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| Toxicity/Toxicokinetics |
Ethyl (E)-2-hexenoate is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. The compound is a flammable liquid and should be kept away from sources of ignition. Appropriate personal protective equipment including gloves and safety glasses should be worn.
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| Additional Infomation |
Ethyl 2-hexenoate is an ethyl fatty acid ester of 2-hexenoic acid, a metabolite whose function is related to 2-hexenoic acid. It has been reported that ethyl trans-2-hexenoate is found in custard apple (Annona muricata) and papaya (Carica papaya), and relevant data exist. Ethyl 2-hexenoate is a metabolite found or produced in Saccharomyces cerevisiae.
Ethyl (E)-2-hexenoate (CAS 27829-72-7) is also known as ethyl trans-2-hexenoate and ethyl (E)-hex-2-enoate. It has a fruity, green, pulpy pineapple, apple, wine, and rum-like aroma and is used as a flavor and fragrance chemical compound. It is listed as a food additive by the FDA. No clinical trials or therapeutic approvals exist. |
| Molecular Formula |
C8H14O2
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|---|---|
| Molecular Weight |
142.20
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| Exact Mass |
142.099
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| CAS # |
27829-72-7
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| PubChem CID |
5364778
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| Appearance |
Colorless to light yellow liquid（Density：0.95 g/cm3）
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
172.6±9.0 °C at 760 mmHg
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| Melting Point |
−2 °C(lit.)
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| Flash Point |
62.3±6.2 °C
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| Vapour Pressure |
1.3±0.3 mmHg at 25°C
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| Index of Refraction |
1.433
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| LogP |
2.91
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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 |
5
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| Heavy Atom Count |
10
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| Complexity |
116
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C(/C(/[H])=C(\[H])/C([H])([H])C([H])([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])[H]
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| InChi Key |
SJRXWMQZUAOMRJ-VOTSOKGWSA-N
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| InChi Code |
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
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| Chemical Name |
ethyl (E)-hex-2-enoate
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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 | 7.0323 mL | 35.1617 mL | 70.3235 mL | |
| 5 mM | 1.4065 mL | 7.0323 mL | 14.0647 mL | |
| 10 mM | 0.7032 mL | 3.5162 mL | 7.0323 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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