2-OCTADECENYL SUCCINIC ANHYDRIDE CAS#: 67066-88-0; 凯望编码 (ChemWhat Code): 947165
Identification
| 英文名 | 2-OCTADECENYL SUCCINIC ANHYDRIDE |
| IUPAC Name | 3-octadec-2-enyloxolane-2,5-dione |
| 分子结构 |  |
| CAS编号 | 67066-88-0 |
| EINECS Number | 207-322-2 |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | (2-octadecen-1-yl)succinic anhydrideEka SA 210 brand alkylated succinic anhydride |
| 分子式 | C22H38O3 |
| 分子量 | 350.543 |
| InChI | CCCCCCCCCCCCCCC/C=C/CC1CC(=O)OC1=O |
| InChI Key | KLAIOABSDQUNSA-WUKNDPDISA-N |
| Canonical SMILES | CCCCCCCCCCCCCCC/C=C/CC1CC(=O)OC1=O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN119735575 | NEW BENZAMIDE DERIVATIVES AS PPALipid compound, preparation method and application thereof | 2025 |
Physical Data
| Appearance | Pale yellow to amber transparent liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 400 | 1H NMR (CDCl3, 400 MHz): δ = 5.58 (m, 1H, =CHS4), 5.28 (m, 1H, -=CHS5), 3.19 (m, 1H, CHS2) 2.99-2.74 (2 m, 2H, CH2S1 -), 2.47 (m, 2 H, CH2S3), 1.99 (m, 2H, CH2S6), 1.40-1.20, 26H, alkyl chain), 0.87 (t, 3H, -CH2-CH3) ppm |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 | 13C NMR (CDCl3, 101 MHz): δ = 173.2 (1C, -CHS2-COO), 169.9 (1C,-CH2S1-COO), 137.0 (1C, =CHS4), 122.9 (1C, =CHS5), 40.68 (1C; -CHS2), 33.6 (m, 1C, CH2S1), 33.1 (1C, CH2S3), 32.5 (1C, CH2S6), 29.5-29.15 (m, alkyl chain), 22.6 (s, 1C, -CH2-CH3), 14.1 (1C, -CH2-CH3) ppm |
| Description (IR Spectroscopy) | SolvOriginal Text (IR Spectroscopy)ent (IR Spectroscopy) |
| Far IR (FIR), Bands | The IR spectra showed the almost complete disappearance of the initial anhydride peaks due to the carbonyl groups (peaks at 1859 and 1778 cm-1) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydroquinone for 24h; Autoclave; Heating; Experimental Procedure 3.3 2.3.3. Synthesis of (2-octadecen-1-yl) succinic anhydride ( Scheme 2 ) In a high pressure reactor, maleic anhydride (5.0 g, 50.1 mmol) was charged. Octadecene (32 ml, 100 mmol) was added as a reagent and solvent to the reaction, followed by a subsequent addition of a catalytic amount of hydroquinone (50 mg, 0.5 mmol) [24] . The reactor was hermetically sealed and immersed into an oil bath at 200 °C. The reaction was stirred for 24 h and stopped by cooling at room temperature. The desired product was purified via silica-gel column chromatography using an ethyl acetate/hexane (1/2) mixture as a mobile eluent to obtain a colourless powder in 68% yield (11.9 g, 34.0 mmol) that was characterized by 1H NMR and 13C NMR (ESI). 1H NMR (CDCl3, 400 MHz): δ = 5.58 (m, 1H, =CHS4), 5.28 (m, 1H, -=CHS5), 3.19 (m, 1H, CHS2) 2.99-2.74 (2 m, 2H, CH2S1 -), 2.47 (m, 2 H, CH2S3), 1.99 (m, 2H, CH2S6), 1.40-1.20, 26H, alkyl chain), 0.87 (t, 3H, -CH2-CH3) ppm. 13C NMR (CDCl3, 101 MHz): δ = 173.2 (1C, -CHS2-COO), 169.9 (1C,-CH2S1-COO), 137.0 (1C, =CHS4), 122.9 (1C, =CHS5), 40.68 (1C; -CHS2), 33.6 (m, 1C, CH2S1), 33.1 (1C, CH2S3), 32.5 (1C, CH2S6), 29.5-29.15 (m, alkyl chain), 22.6 (s, 1C, -CH2-CH3), 14.1 (1C, -CH2-CH3) ppm. | 68% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, 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 | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 350.542 |
| logP | 9.011 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.37 |
| Rotatable Bond (RotB) | 16 |
| Matching Veber Rules | 1 |
| Use Pattern |
| Paper Sizing Agent: Suitable for the production of various paper grades under neutral process conditions. This product is used to control the water resistance and water absorbency of paper |
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认证生产商 | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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