2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6

By great_watson-int,
Structure of 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS 54458-61-6
IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE
IUPAC Name2,3,4,5-tetramethylcyclopent-2-en-1-one
分子结构Structure of 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS 54458-61-6
CAS编号 54458-61-6
EINECS NumberNo data available
MDL NumberMFCD00010248
Beilstein Registry Number2324088
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
InChIInChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3
InChI KeyARUAYSANQMCCEN-UHFFFAOYSA-N
Canonical SMILESCC1C(C(=O)C(=C1C)C)C
Patent Information
Patent IDTitlePublication Date
CN103570729 Cycloalkenone construction bicyclic new nicotine compound and its preparation method and application (by machine translation) 2017

Physical Data

AppearanceColorless to light-yellow liquid
SolubilityNot miscible with water.
Flash Point164 °F
Boiling point100 °C30 mm Hg(lit.)
Density0.927 g/mL at 20 °C(lit.)
Refractive indexn20/D 1.476
SensitivityNo data available
Boiling Point, °C Pressure (Boiling Point), Torr
79 – 83 13
10030
27 – 30 0.02
42 – 44 0.05
40 – 45 1
59.83.3
Refractive Index Wavelength (Refractive Index), nm Temperature (Refractive Index), °C
1.475 58920
1.477258920
Chromatographic data Comment (Chromatographic Data)
GC (Gas chromatography)

Spectra

Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Comment (NMR Spectroscopy)
1HCDCl3
13CCDCl3
CDCl3 1H-1H
1H
2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 NMR2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS 54458-61-6 NMR
2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 HNMRHNMR of 2,3,4,5-Tetramethyl-2-cyclopentenone CAS 54458-61-6
2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 HNMR1HNMR1 of 2,3,4,5-Tetramethyl-2-cyclopentenone CAS 54458-61-6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
BandsKBr 2962 – 1324 cm**(-1)
Bands
2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 IR 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)

Route of Synthesis (ROS) of 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS 54458-61-6
Route of Synthesis (ROS) of 2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS 54458-61-6
ConditionsYield
With toluene-4-sulfonic acid In toluene75%
With formic acid; sulfuric acid

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (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 CodesP261, 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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code291429
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Use Pattern
2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE CAS#: 54458-61-6 is usually used as an OPC material

1,2,3,4,5-Pentamethylcyclopentadiene CAS#: 4045-44-7

By great_watson-int,
Structure of 1,2,3,4,5-Pentamethylcyclopentadiene CAS 4045-44-7
IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1,2,3,4,5-Pentamethylcyclopentadiene
IUPAC Name1,2,3,4,5-pentamethylcyclopenta-1,3-diene
分子结构Structure of 1,2,3,4,5-Pentamethylcyclopentadiene CAS 4045-44-7
CAS编号 4045-44-7
EINECS Number223-743-4
MDL NumberMFCD00001354
Beilstein Registry Number1849832
别名1,2,3,4,5-pentamethylcyclopentadiene, 1,2,3,4,5-pentamethyl-2,4-cyclopentadiene, pentamethylcyclopentadien
分子式C10H16
分子量136.23
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.