Benzyl acrylate CAS#: 2495-35-4; ChemWhat Code: 214607
Identification
| Product Name | Benzyl acrylate |
| IUPAC Name | benzyl prop-2-enoate |
| Molecular Structure |  |
| CAS Registry Number | 2495-35-4 |
| EINECS Number | No data available |
| MDL Number | MFCD00048147 |
| Beilstein Registry Number | No data available |
| Synonyms | benzylacrylatebenzyl prop-2-enoateacrylic acid benzyl esterpropenoic acid benzyl ester |
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.19 |
| InChI | InChI=1S/C10H10O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h2-7H,1,8H2 |
| InChI Key | GCTPMLUUWLLESL-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)OCc1ccccc1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2024/11131 | ONE-STEP SYNTHESIS OF BETA-ALKYLIDENE-GAMMA-LACTONES | 2024 |
| CN117623925 | Method for deoxidizing and converting alcohol through photocatalysis | 2024 |
Physical Data
| Appearance | Colorless or light yellow transparent liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | 1.512 |
| Sensitivity | No data available |
| Melting Point, °C |
| 61 – 63 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 61 – 63 | 0.1 |
| 60 | 0.1 |
| 40 – 45 | 0.08 |
| 100 – 101 | 12 |
| 213 | 76 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.0716 | 4 | 20 |
| 1.0573 | 4 | 20 |
| 1.069 | 4 | 8 |
| 1.0789 | 4 | 0 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5165 | 589 | 20 |
| 1.52 | 589 | 18 |
| 1.5232 | 589 | 8 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Coupling Nuclei | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
| Chemical shifts | 13C | chloroform-d1 | ||
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 400 | |
| Chemical shifts | 1H | 1H | [D3]acetonitrile |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Original Text (IR Spectroscopy) |
| Bands | neat (no solvent) | |
| ATR (attenuated total reflectance), Spectrum | ||
| Bands | chloroform | IR (CHC13, cm-1): umax 2931, 2848, 1720, 1621, 1580, 1515, 1421 |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | acetonitrile |
| Spectrum | tetrahydrofuran |
| Spectrum | methanol |
| Spectrum | dimethyl sulfoxide |
| Spectrum | toluene |
Route of Synthesis (ROS)
| Conditions | Yield |
| With Pd immobilized on pine needle-derived active carbon; diethylaminomethyl-polystyrene at 130℃; for 4h; Heck Reaction; | 98% |
| With tributyl-amine In N,N-dimethyl acetamide at 80 – 100℃; under 7500.75 Torr; Microwave irradiation; | 91% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (10.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (94.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (92.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (86.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, 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 |
| The product should be stored in a cool, dry place away from direct sunlight. The container should remain sealed and, if opened, reseal. Avoid direct contact with eyes and skin. | |
| HS Code | No data available |
| Storage | The product should be stored in a cool, dry place away from direct sunlight. The container should remain sealed and, if opened, reseal. Avoid direct contact with eyes and skin. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 162.188 |
| logP | 2.243 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 26.3 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Used in resin synthesis industries such as acrylic coatings, adhesives, acrylic resins, and polyurethane elastomers. |
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