1,2,3,4,5-Pentamethylcyclopentadiene CAS#: 4045-44-7; ChemWhat Code: 30625

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1,2,3,4,5-Pentamethylcyclopentadiene
IUPAC Name1,2,3,4,5-pentamethylcyclopenta-1,3-diene
Molecular StructureStructure of 1,2,3,4,5-Pentamethylcyclopentadiene CAS 4045-44-7
CAS Registry Number 4045-44-7
EINECS Number223-743-4
MDL NumberMFCD00001354
Beilstein Registry Number1849832
Synonyms1,2,3,4,5-pentamethylcyclopentadiene, 1,2,3,4,5-pentamethyl-2,4-cyclopentadiene, pentamethylcyclopentadien
Molecular FormulaC10H16
Molecular Weight136.23
InChIInChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3
InChI KeyWQIQNKQYEUMPBM-UHFFFAOYSA-N
Canonical SMILESCC1C(=C(C(=C1C)C)C)C
Patent Information
Patent IDTitlePublication Date
US2013/65864NOVEL IRIDIUM/RHODIUM ANTI-CANCER COMPOUNDS2013
US2013/65864Process for preparing borane derived catalysts for preparation of syndiotactic vinyl aromatic polymers2013

Physical Data

AppearanceLight-yellow liquid
SolubilityMiscible with methanol. dichloromethane and ethyl acetate. Slightly miscible with water.
Flash Point44 ºC
Refractive indexn20/D 1.474(lit.)
SensitivityLight Sensitive
Boiling Point, °CPressure (Boiling Point), Torr
58 – 6014
322.3
52 – 5511.3
55 – 6013
517
5810
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.47358920
1.474858920
Description (Association (MCS))Solvent (Association (MCS))Partner (Association (MCS))
UV/VIS spectrum of the complexbenzenechloranil

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Spectrum1H
Chemical shifts1Hbenzene-d625500.1
Chemical shifts13Cbenzene-d625125.8
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6
Chemical shifts, Spectrum13Csulfuric acid150.9
Spin-spin coupling constantsCCl4
Spin-spin coupling constantsCDCl3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bandsneat (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), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximaCH2Cl2250
Absorption maximatrifluoroacetic acid405, 29550

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,2,3,4,5-Pentamethylcyclopentadiene CAS 4045-44-7
Route of Synthesis (ROS) of 1,2,3,4,5-Pentamethylcyclopentadiene CAS 4045-44-7
ConditionsYield
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)flame
SignalWarning
GHS Hazard StatementsH226 (98.04%): Flammable liquid and vapor [Warning Flammable liquids]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP210, 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

TransportationClass 3; Packaging Group: III; UN Number: 3295C
Under the room temperature and away from light
HS Code290219
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Use Pattern
1,2,3,4,5-Pentamethylcyclopentadiene CAS#: 4045-44-7 is usually used as an OPC material.

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