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| Other Sizes |
| Targets |
trans-2-Heptenal does not have a specific biological target as it is primarily used as a flavoring agent and chemical intermediate. However, as an α,β-unsaturated aldehyde, it may react with nucleophilic groups in proteins, such as thiols and amines, through Michael addition. This reactivity could lead to modification of cellular proteins and potential biological effects. The compound's natural occurrence in insects suggests a role in chemical communication, but its pharmacological targets are not well-defined.
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| ln Vitro |
In vitro activity of trans-2-Heptenal is primarily related to its reactivity as an aldehyde rather than specific biological activity. The compound has been used as a flavoring agent and in organic synthesis. Its α,β-unsaturated structure makes it a potential substrate for Michael addition reactions with biological nucleophiles. However, systematic in vitro pharmacological profiling is not typically performed for this flavoring compound. Its biochemical applications are limited to its role as a chemical reagent.
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| ln Vivo |
In vivo biological activity of trans-2-Heptenal is not extensively characterized. The compound is found in nature and is used as a flavoring agent. It may have mild irritant properties due to its aldehyde functionality. No therapeutic applications have been reported, and the compound is not intended for systemic administration. Its main applications are in the food and fragrance industries rather than in medicine.
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| Enzyme Assay |
Non-cellular experiments for trans-2-Heptenal typically involve its characterization as a flavor compound or its use in organic synthesis. The compound's purity and identity are confirmed by GC and NMR. Its reactivity can be studied in model reactions, such as the formation of Schiff bases with amines or Michael adducts with thiols. The compound's aldehyde group makes it a useful substrate for various organic transformations, including reductions, oxidations, and condensation reactions.
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| Cell Assay |
Cell-based assays are not typically performed with trans-2-Heptenal, as it is primarily used as a flavoring agent and chemical intermediate. Its potential reactivity with cellular nucleophiles suggests it could be cytotoxic at high concentrations, but systematic cell-based studies are not available. The compound's applications in research are limited to organic synthesis and flavor chemistry.
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| Animal Protocol |
In vivo animal studies are not performed with this compound in a therapeutic context. Its applications are confined to the food and fragrance industries. No efficacy or safety studies in animal models are available for therapeutic use. The compound is not intended for human or veterinary use as a drug. Researchers should consult safety data sheets for handling and disposal guidelines.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
Uremic toxins often accumulate in the blood due to overeating or poor kidney filtration. Most uremic toxins are metabolic waste products that are normally excreted through urine or feces. Pharmacokinetic properties of trans-2-Heptenal are not extensively characterized. The compound has a molecular weight of 112.17 g/mol, a boiling point of 90-91°C at 50 mmHg, and a density of 0.857 g/mL at 25°C. It is slightly soluble in water and miscible with organic solvents. As a volatile aldehyde, it is likely rapidly metabolized and excreted. No detailed pharmacokinetic data are available. |
| Toxicity/Toxicokinetics |
Toxicity Summary
Uremic toxins, such as 2-heptenal, can be actively transported to the kidneys via organic ion transporters, particularly OAT3. Elevated uremic toxin levels can stimulate the production of reactive oxygen species (ROS). This appears to be mediated by the direct binding of uremic toxins to or inhibition of NADPH oxidases, particularly NOX4, which is abundant in the kidneys and heart (A7868). ROS can induce a variety of different DNA methyltransferases (DNMTs) involved in the silencing of the KLOTHO protein. KLOTHO has been shown to play an important role in anti-aging, mineral metabolism, and vitamin D metabolism. Multiple studies have shown that in acute or chronic kidney disease, KLOTHO mRNA and protein levels are decreased due to elevated local ROS levels (A7869). Toxicological data for trans-2-Heptenal indicate that it is a flammable liquid and a skin sensitizer. It may cause acute toxicity if inhaled or ingested. The compound is classified as a skin sensitizer (Skin Sens. 1) and has acute toxicity (Acute Tox. 4). It should be handled with appropriate safety precautions, including the use of personal protective equipment. No carcinogenic or reproductive toxicity data are available. |
| Additional Infomation |
(E)-Heptenoal is a monounsaturated fatty aldehyde, namely (2E)-heptenoal, with a carbonyl group at the 1 position. It is found in the peel of Malaysian pink and white pomelos, and in the scent gland secretions of the rice stink bug (Oebalus pugnax). It is both a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde, and also a medium-chain fatty aldehyde. It has been reported to be present in corn (Zea mays), oats (Avena sativa), and several other organisms with relevant data. 2-Heptenoal is a uremic toxin. Based on chemical and physical properties, uremic toxins can be classified into three main categories: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as phenolic compounds; and 3) larger, so-called medium-molecular-weight compounds, such as β2-microglobulins. Long-term exposure to uremic toxins can lead to various diseases, including kidney damage, chronic kidney disease, and cardiovascular disease. 2-Heptenal is found in legumes. It can be isolated from soybean oil (Glycine max). 2-Heptenal is a flavoring ingredient in many foods. Heptenal is a metabolite found in or produced by Saccharomyces cerevisiae.
trans-2-Heptenal is an unsaturated aldehyde used as a flavoring agent and in organic synthesis. Its CAS number is 18829-55-5. The compound is available with a purity of ≥95% from various suppliers. It is naturally found in the scent-gland secretion of the rice stink bug and as an odor-active compound in guava. The compound is not approved for therapeutic use but is used in the food and fragrance industries. It should be stored in a cool, well-ventilated area away from ignition sources. |
| Molecular Formula |
C7H12O
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|---|---|
| Molecular Weight |
112.17
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| Exact Mass |
112.088
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| CAS # |
18829-55-5
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| PubChem CID |
5283316
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.8±0.1 g/cm3
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| Boiling Point |
166.0±0.0 °C at 760 mmHg
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| Flash Point |
53.3±0.0 °C
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| Vapour Pressure |
1.8±0.3 mmHg at 25°C
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| Index of Refraction |
1.428
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| LogP |
2.11
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
8
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| Complexity |
74.5
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCCC/C=C/C=O
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| InChi Key |
NDFKTBCGKNOHPJ-AATRIKPKSA-N
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| InChi Code |
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
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| Chemical Name |
(E)-hept-2-enal
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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 | 8.9150 mL | 44.5752 mL | 89.1504 mL | |
| 5 mM | 1.7830 mL | 8.9150 mL | 17.8301 mL | |
| 10 mM | 0.8915 mL | 4.4575 mL | 8.9150 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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