Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

Product Name	2,3,4,5-TETRAMETHYL-2-CYCLOPENTENONE
IUPAC Name	2,3,4,5-tetramethylcyclopent-2-en-1-one
Molecular Structure
CAS Registry Number	54458-61-6
EINECS Number	No data available
MDL Number	MFCD00010248
Beilstein Registry Number	2324088
Synonyms	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)
Molecular Formula	C9H14O
Molecular Weight	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

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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)

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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

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Route of Synthesis (ROS)

Conditions	Yield
With toluene-4-sulfonic acid In toluene	75%
With formic acid; sulfuric acid

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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.)

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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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