2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6; 凯望编码 (ChemWhat Code): 866585
Identification
| 英文名 | 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE |
| IUPAC Name | 2,3,4,5-tetramethylcyclopent-2-en-1-one |
| 分子结构 |  |
| CAS编号 | 54458-61-6 |
| EINECS Number | No data available |
| MDL Number | MFCD00010248 |
| Beilstein Registry Number | 2324088 |
| 别名 | 2,3,4,5-tetramethyl-2-cyclopenten-1-one, 2,3,4,5-Tetramethylcyclopent-2-en-1-one, 2,3,4,5-Tetramethylcyclopent-2-enone, 2,3,4,5-tetramethyl-2-cyclopentenone, 2,3,4,5-tetramethylcyclopenten-1-one, 2,3,4,5-tetramethylcyclopentenone, 2,3,4,5-tetramethyl-2-cyclopentenone (cis+trans) |
| 分子式 | C9H14O |
| 分子量 | 138.207 |
| InChI | InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3 |
| InChI Key | ARUAYSANQMCCEN-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(C(=O)C(=C1C)C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN103570729 | Cycloalkenone construction bicyclic new nicotine compound and its preparation method and application (by machine translation) | 2017 |
Physical Data
| Appearance | Colorless to light-yellow liquid |
| Solubility | Not miscible with water. |
| Flash Point | 164 °F |
| Boiling point | 100 °C30 mm Hg(lit.) |
| Density | 0.927 g/mL at 20 °C(lit.) |
| Refractive index | n20/D 1.476 |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 79 – 83 | 13 |
| 100 | 30 |
| 27 – 30 | 0.02 |
| 42 – 44 | 0.05 |
| 40 – 45 | 1 |
| 59.8 | 3.3 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.475 | 589 | 20 |
| 1.4772 | 589 | 20 |
| Chromatographic data | Comment (Chromatographic Data) |
| GC (Gas chromatography) |
Spectra
| Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| 1H | CDCl3 | |
| 13C | CDCl3 | |
| CDCl3 | 1H-1H | |
| 1H |
| 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 NMR |  |
| 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 HNMR |  |
| 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 HNMR1 |  |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | KBr | 2962 – 1324 cm**(-1) |
| Bands |
| 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 IR |  |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With toluene-4-sulfonic acid In toluene | 75% |
| With formic acid; sulfuric acid |
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] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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 | 291429 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 is usually used as an OPC material |
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