ETHYL CAFFEATE CAS#: 102-37-4; ChemWhat Code: 102643
Identification
| Product Name | ETHYL CAFFEATE |
| IUPAC Name | ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Molecular Structure |  |
| CAS Registry Number | 102-37-4 |
| EINECS Number | No data available |
| MDL Number | MFCD00045754 |
| Beilstein Registry Number | No data available |
| Synonyms | ethyl caffeatecaffeic acid ethyl ester |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 |
| InChI | CCOC(=O)C=CC1=CC(=C(C=C1)O)O |
| InChI Key | WDKYDMULARNCIS-GQCTYLIASA-N |
| Canonical SMILES | CCOC(=O)C=CC1=CC(=C(C=C1)O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| JP2018/70518 | COMPOSITIONS CONTAINING FERULIC ACID DERIVATIVES AND PRODUCTION METHODS THEREOF | 2018 |
Physical Data
| Appearance | Yellow solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 149 |
| 151.85 – 152.98 |
| 142 – 144 |
| 140.8 – 143.1 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 13C | deuterated methanol | 150 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 126 |
| Chemical shifts | 1H | deuterated methanol | 700 |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Original Text (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | ||
| Bands | potassium bromide | FT-IRmax (KBr): 3468.75, 3375.05, 2953.12,2890.62, 1679.69, 1640.62, 1589.06 |
| IR νmax (cm-1): 3500, 3400, 1652, 1630, 1597, 1279, 1187, 973, 850, 811 |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), tandem mass spectrometry, fragmentation pattern, spectrum |
| liquid chromatography mass spectrometry (LCMS), high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum |
| electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), time-of-flight mass spectra (TOFMS), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| 322, 298 | ||
| methanol | 221, 241, 326 | |
| Spectrum | lithium hydroxide monohydrate | |
| ethanol | 218, 245, 330 | |
| acetonitrile, lithium hydroxide monohydrate | 241, 297, 323 |
Route of Synthesis (ROS)
| Conditions | Yield |
| at 50℃; for 48h; | 100% |
| With sulfuric acid for 24h; Reflux; | 85% |
| With sulfuric acid for 2h; Reflux; | 84% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 208.214 |
| logP | 2.002 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 66.76 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| ETHYL CAFFEATE CAS#: 102-37-4 is an important active ingredient of Morning Glory. |
| ETHYL CAFFEATE CAS#: 102-37-4 has anti-inflammatory effect and potential to treat autoimmune diseases. |
| ETHYL CAFFEATE CAS#: 102-37-4 is often used in content determination/identification/pharmacological experiments, etc. |
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Approved Manufacturers | |
| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
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