Physicochemical Properties
| Molecular Formula | C15H20O |
| Molecular Weight | 216.3187 |
| Exact Mass | 216.151 |
| CAS # | 101-86-0 |
| PubChem CID | 1550884 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 308.1±0.0 °C at 760 mmHg |
| Melting Point | 4 °C |
| Flash Point | 140.5±14.6 °C |
| Vapour Pressure | 0.0±0.6 mmHg at 25°C |
| Index of Refraction | 1.530 |
| LogP | 5.33 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 16 |
| Complexity | 212 |
| Defined Atom Stereocenter Count | 0 |
| 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] |
| InChi Key | GUUHFMWKWLOQMM-NTCAYCPXSA-N |
| 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+ |
| Chemical Name | (2E)-2-benzylideneoctanal |
| 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) |
Biological Activity
| References |
[1]. Interaction of α-Hexylcinnamaldehyde with a Biomembrane Model: A Possible MDR Reversal Mechanism. J Nat Prod. 2015 May 22;78(5):1154-9. |
| Additional Infomation |
Alpha-hexylcinnamaldehyde is a member of the class of cinnamaldehydes carrying a hexyl substituent at the alpha-position. It is functionally related to an (E)-cinnamaldehyde. alpha-Hexylcinnamaldehyde has been reported in Plectranthus glabratus with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~462.28 mM) |
| 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. 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. 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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| 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 |