1,2,3,4,5-Pentamethylcyclopentadiene CAS#: 4045-44-7; ChemWhat Code: 30625
Identification
| Product Name | 1,2,3,4,5-Pentamethylcyclopentadiene |
| IUPAC Name | 1,2,3,4,5-pentamethylcyclopenta-1,3-diene |
| Molecular Structure |  |
| CAS Registry Number | 4045-44-7 |
| EINECS Number | 223-743-4 |
| MDL Number | MFCD00001354 |
| Beilstein Registry Number | 1849832 |
| Synonyms | 1,2,3,4,5-pentamethylcyclopentadiene, 1,2,3,4,5-pentamethyl-2,4-cyclopentadiene, pentamethylcyclopentadien |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 |
| InChI | InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3 |
| InChI Key | WQIQNKQYEUMPBM-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=C(C(=C1C)C)C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2013/65864 | NOVEL IRIDIUM/RHODIUM ANTI-CANCER COMPOUNDS | 2013 |
| US2013/65864 | Process for preparing borane derived catalysts for preparation of syndiotactic vinyl aromatic polymers | 2013 |
Physical Data
| Appearance | Light-yellow liquid |
| Solubility | Miscible with methanol. dichloromethane and ethyl acetate. Slightly miscible with water. |
| Flash Point | 44 ºC |
| Refractive index | n20/D 1.474(lit.) |
| Sensitivity | Light Sensitive |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 58 – 60 | 14 |
| 32 | 2.3 |
| 52 – 55 | 11.3 |
| 55 – 60 | 13 |
| 51 | 7 |
| 58 | 10 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.473 | 589 | 20 |
| 1.4748 | 589 | 20 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| UV/VIS spectrum of the complex | benzene | chloranil |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 1H | |||
| Chemical shifts | 1H | benzene-d6 | 25 | 500.1 |
| Chemical shifts | 13C | benzene-d6 | 25 | 125.8 |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | ||
| Chemical shifts, Spectrum | 13C | sulfuric acid | 150.9 | |
| Spin-spin coupling constants | CCl4 | |||
| Spin-spin coupling constants | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | neat (no solvent) |
| Spectrum |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| GCMS (Gas chromatography mass spectrometry), Spectrum |
| spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Absorption maxima | CH2Cl2 | 250 | |
| Absorption maxima | trifluoroacetic acid | 405, 295 | 50 |
Route of Synthesis (ROS)
| Conditions | Yield |
| In methanol at 101℃; for 48h; Schlenk technique; Inert atmosphere; Reflux; | 93% |
| In methanol at 110℃; under 15001.5 Torr; for 0.75h; | 90% |
| In methanol at 140℃; for 0.05h; Inert atmosphere; Microwave irradiation; | 87% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H226 (98.04%): Flammable liquid and vapor [Warning Flammable liquids] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 3; Packaging Group: III; UN Number: 3295C |
| Under the room temperature and away from light | |
| HS Code | 290219 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| 1,2,3,4,5-Pentamethylcyclopentadiene CAS#: 4045-44-7 is usually used as an OPC material. |
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