HuagongsheHuagongshe Chemistry Print Report · For research reference only
Phenylethyl 3-methylcaffeate
NSC 671193 · NSC 666255 · β-Phenethyl ferulate · 2-Phenylethyl Ferulate · PHENETHYL 3-METHYLCAFFEATE · PHENYLETHYL 3-METHYLCAFFEATE · Phenethyl ferulate, 10 mM in DMSO · CAFFEIC ACID, 3-METHYL PHENETHYL ESTER
Identifiers & Physical Properties
| CAS No. | 132335-98-9 |
|---|---|
| Molecular formula | C18H18O4 |
| Average molar mass | 298.3 g/mol |
| Monoisotopic mass | 298.12050905 g/mol |
| SMILES | COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O |
| InChIKey | CZQNYPBIOHVQQN-CSKARUKUSA-N |
| PubChem CID | 5284444 |
| ChEMBL | CHEMBL442022 |
| DTXSID | DTXSID8021143 |
Chemical & Physical Properties
| XLogP | 3.8 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 7 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 360 |
| Melting point | 80-81℃ |
| Boiling point | 474.7±40.0 °C(Predicted) |
| Density | 1.193±0.06 g/cm3(Predicted) |
| Solubility | DMSO, Ethanol, Ethyl Acetate |
| Physical state | Solid |
| pKa (acidity coefficient) | 8.63±0.20(Predicted) |
| Color | White to off-white |
| InChI | InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3 |
| InChIKey | CZQNYPBIOHVQQN-UHFFFAOYSA-N |
| SMILES | C(OCCC1=CC=CC=C1)(=O)C=CC1=CC=C(O)C(OC)=C1 |
| FDA UNII | B49B43355J |
Applications & Uses
Uses
It has chemopreventive properties against chemically induced colon carcinogenesis. It enhances apoptosis in azoxymethane induced colon tumors.