Physicochemical Properties
| Molecular Formula | C16H14O2 |
| Molecular Weight | 238.2812 |
| Exact Mass | 238.099 |
| CAS # | 103-41-3 |
| Related CAS # | Benzyl cinnamate-d5;347840-02-2 |
| PubChem CID | 5273469 |
| Appearance | Off-white to light yellow <34°C powder,>37°C liquid |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 195-200 ºC (5 mmHg) |
| Melting Point | 34-37 °C(lit.) |
| Flash Point | 225.7±10.4 °C |
| Vapour Pressure | 0.0±0.8 mmHg at 25°C |
| Index of Refraction | 1.4025-1.4045 |
| LogP | 3.65 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 18 |
| Complexity | 271 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O(C(C([H])=C([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O)C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H] |
| InChi Key | NGHOLYJTSCBCGC-VAWYXSNFSA-N |
| InChi Code | InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ |
| Chemical Name | benzyl (E)-3-phenylprop-2-enoate |
| 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
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values LD50 Rat oral 5.38 g/kg |
| References |
[1]. Fragrance material review on benzyl cinnamate. Food Chem Toxicol. 2007;45 Suppl 1:S40-8. Epub 2007 Sep 14. |
| Additional Infomation |
Benzyl cinnamate is the cinnamate ester derived from cinnamic acid and benzyl alcohol. Occuring in Balsam of Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam, it is used in heavy oriental perfumes, as a fixative and as a flavouring agent. It has a role as a flavouring agent, a fragrance, a fixative, an antigen and an epitope. Benzyl cinnamate has been reported in Friesodielsia velutina and Isotachis japonica with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~419.67 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.49 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 (10.49 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 (10.49 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 | 4.1967 mL | 20.9837 mL | 41.9674 mL | |
| 5 mM | 0.8393 mL | 4.1967 mL | 8.3935 mL | |
| 10 mM | 0.4197 mL | 2.0984 mL | 4.1967 mL |