4-Acryloylmorpholine CAS#: 5117-12-4; ChemWhat Code: 810554
Identification
| Product Name | 4-Acryloylmorpholine |
| IUPAC Name | 1-morpholin-4-ylprop-2-en-1-one |
| Molecular Structure |  |
| CAS Registry Number | 5117-12-4 |
| EINECS Number | No data available |
| MDL Number | MFCD00047413 |
| Beilstein Registry Number | No data available |
| Synonyms | 1-(4-Morpholinyl)-2-propen-1-on;1-(4-Morpholinyl)-2-propen-1-one;1-(4-Morpholinyl)-2-propén-1-one;2-Propen-1-one, 1-(4-morpholinyl);4-(1-Oxo-2-propenyl)morpholine |
| Molecular Formula | C7H11NO2 |
| Molecular Weight | 141.168 |
| InChI | InChI=1S/C7H11NO2/c1-2-7(9)8-3-5-10-6-4-8/h2H,1,3-6H2 |
| InChI Key | XLPJNCYCZORXHG-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)N1CCOCC1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN113121295 | Method for preparing fluoroalkane substituted compound by reducing halogenated fluoroalkane and olefin through metal elementary substance | 2021 |
| JP2018/203694 | N, N – disubstituted α, β – unsaturated carboxylic acid amide of (by machine translation) | 2018 |
| US2017/296442 | AQUEOUS DENTAL GLASS IONOMER COMPOSITION | 2017 |
Physical Data
| Appearance | Colorless transparent liquid |
| Solubility | No data available |
| Flash Point | 230 °F |
| Refractive index | n20/D 1.512(lit.) |
| Sensitivity | Light Sensitive |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 88 – 90 | 0.3 |
| 112 – 116 | 5 |
| 135 | 16 |
| 114 – 116 | 8 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5105 | 589 | 20 |
| 1.508 | 589 | 20 |
| 1.506 | 589 | 30 |
| 1.5061 | 589 | 20 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.1145 | 4 | 20 |
| 1.107 | 20 | 20 |
| Dynamic Viscosity, P | Temperature (Dynamic Viscosity), °C |
| 0.06 | 25 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| Chemical shifts | 1H | CDCl3 | |
| Spin-spin coupling constants | CDCl3 | ||
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | ||
| Bands | ||
| Intensity of IR bands, Bands, Spectrum | neat liquid | |
| Bands | CHCl3 | 1640 – 1600 cm**(-1) |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), liquid chromatography mass spectrometry (LCMS), spectrum |
| electrospray ionisation (ESI), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium tert-butylate; oxygen; palladium diacetate In dimethyl sulfoxide at 90 – 120℃; under 760.051 Torr; for 36h; Reagent/catalyst; Temperature; | 90% |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H373 **: Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P310, P314, P321, P330, P333+P313, P363, 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 | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 141.17 |
| logP | -0.256 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 29.54 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-Acryloylmorpholine CAS#: 5117-12-4 Fixation of cancellous bone |
| Bone cement |
| Raw material for synthesis of β-alkoxypropionamide |
| Polymerisable monomer for producing a hydrogel/fibre composite |
| Comonomer for producing a hydrogel for biomaterial |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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