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| Other Sizes |
| Targets |
α-Hexylcinnamaldehyde does not have a specific biological target but is used as a fragrance and flavoring agent. It may interact with olfactory receptors and contribute to sensory perception. The compound is a skin sensitizer and may cause allergic reactions in susceptible individuals. Its mechanism of action involves activation of olfactory receptors and, in the case of skin sensitization, activation of the immune system.
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| ln Vitro |
α-Hexylcinnamaldehyde is a fragrance ingredient used in perfumes, cosmetics, and personal care products. It has a jasmine-like floral scent. The compound is also used as a flavoring agent in the food industry. Its specific biological activities are primarily related to its sensory properties. It is a known skin sensitizer and may cause allergic reactions. Specific IC50 values and detailed activity data are not applicable.
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| ln Vivo |
In vivo, α-hexylcinnamaldehyde is used as a fragrance and flavoring agent. It is applied topically in cosmetics and personal care products or ingested in food products. The compound is absorbed through the skin and may cause allergic reactions in sensitized individuals. It is metabolized and excreted in urine. Specific in vivo efficacy studies are not applicable, as the compound is not used as a therapeutic agent.
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| Enzyme Assay |
In vitro assays for α-hexylcinnamaldehyde are not typical, as the compound is used as a fragrance and flavoring agent rather than a therapeutic agent. Skin sensitization potential is assessed using in vitro assays such as the local lymph node assay (LLNA) or keratinocyte activation assays. The compound is dissolved in appropriate solvents for testing.
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| Cell Assay |
In vitro cellular assays for α-hexylcinnamaldehyde typically involve testing its effects on keratinocytes or other skin cells to assess sensitization potential. Cells are treated with the compound at concentrations ranging from 1 to 100 µM for 24-72 hours. Cell viability is assessed using MTT or other standard assays. Inflammatory markers and cytokine production are measured by ELISA. The compound is dissolved in DMSO and diluted in cell culture medium.
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| Animal Protocol |
In vivo animal studies for α-hexylcinnamaldehyde are typically conducted for safety assessment rather than therapeutic efficacy. The compound is applied topically to mice or guinea pigs to assess skin sensitization potential. Allergic reactions, skin irritation, and inflammation are assessed. The compound is not intended for therapeutic use.
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| ADME/Pharmacokinetics |
α-Hexylcinnamaldehyde has a molecular weight of 216.32 g/mol and formula C15H20O. It is a colorless to pale yellow liquid with a jasmine-like floral scent. The compound is soluble in organic solvents and has limited solubility in water. Detailed PK parameters are not applicable for this fragrance ingredient. The compound is metabolized and excreted in urine.
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| Toxicity/Toxicokinetics |
α-Hexylcinnamaldehyde is intended for use as a fragrance and flavoring agent. It is not approved for human therapeutic applications. The compound is a known skin sensitizer and may cause allergic reactions in susceptible individuals. Appropriate safety precautions should be taken when handling the compound. Standard toxicity assessments would include skin sensitization, acute toxicity, and repeated-dose toxicity studies.
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| References | |
| Additional Infomation |
α-Hexylcinnamaldehyde is a type of cinnamaldehyde compound with a hexyl substituent at the α-position. Functionally, it is related to (E)-cinnamaldehyde. It has been reported that α-hexylcinnamaldehyde exists in Plectranthus glabratus, and relevant data are available for reference.
α-Hexylcinnamaldehyde (CAS 101-86-0) is a fragrance ingredient with a molecular weight of 216.32 g/mol and formula C15H20O. It is also known as hexyl cinnamal. The compound is widely used in perfumes, cosmetics, and personal care products due to its jasmine-like floral scent. It is also used as a flavoring agent in the food industry. α-Hexylcinnamaldehyde is a known skin sensitizer and is not approved for clinical use. |
| Molecular Formula |
C15H20O
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|---|---|
| Molecular Weight |
216.3187
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| Exact Mass |
216.151
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| CAS # |
101-86-0
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| PubChem CID |
1550884
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
308.1±0.0 °C at 760 mmHg
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| Melting Point |
4 °C
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| Flash Point |
140.5±14.6 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.530
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| LogP |
5.33
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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 |
7
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| Heavy Atom Count |
16
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| Complexity |
212
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C([H])C(=C([H])C1C([H])=C([H])C([H])=C([H])C=1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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| InChi Key |
GUUHFMWKWLOQMM-NTCAYCPXSA-N
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| InChi Code |
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+
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| Chemical Name |
(2E)-2-benzylideneoctanal
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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) |
DMSO : ~100 mg/mL (~462.28 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.56 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 (11.56 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 (11.56 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 | 4.6228 mL | 23.1139 mL | 46.2278 mL | |
| 5 mM | 0.9246 mL | 4.6228 mL | 9.2456 mL | |
| 10 mM | 0.4623 mL | 2.3114 mL | 4.6228 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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