3-Methyl-2-cyclopenten-1-one

Base Information

• Chemical Name: 3-Methyl-2-cyclopenten-1-one
• CAS No.: 2758-18-1
• Molecular Formula: C6H8O
• Molecular Weight: 96.1289
• Hs Code.: 29142900
• European Community (EC) Number: 220-421-5
• UNII: 6V7RSW7273
• DSSTox Substance ID: DTXSID1062629
• Nikkaji Number: J22.870B
• Wikidata: Q27265577
• Metabolomics Workbench ID: 44943
• ChEMBL ID: CHEMBL290007
• Mol file: 2758-18-1.mol

Synonyms:3-METHYL-2-CYCLOPENTEN-1-ONE;2758-18-1;3-methylcyclopent-2-en-1-one;3-Methyl-2-cyclopentenone;3-Methylcyclopent-2-enone;2-Cyclopenten-1-one, 3-methyl-;1-Methyl-1-cyclopenten-3-one;FEMA No. 3435;MFCD00001403;UNII-6V7RSW7273;6V7RSW7273;EINECS 220-421-5;NUSSOL;3-methylcyclopentenone;3-methyl-2cyclopenten-1-one;CHEMBL290007;DTXSID1062629;3-methyl-cyclopent-2-en-1-one;FEMA 3435;CHEBI:179528;3-Methyl-2-cyclopentenone, 97%;STR02311;AKOS000119905;AKOS025243231;CS-W013730;HY-W013014;SB40535;3-Methyl-2-cyclopenten-1-one, 97%, FG;FT-0616064;M0956;1-METHYL-1-CYCLOPENTEN-3-ONE [FHFI];EN300-19779;3-Methyl-2-cyclopentenone, analytical standard;H10654;3-[(4S)-2,2-dimEt-1,3-dioxolan-4-yl]-Po;A819126;J-640361;J-800363;W-107103;Q27265577;Phosphonic acid, P-[[(tetrahydro-2H-pyran-2-yl)oxy]methyl]-, diethyl ester

Chemical Property of 3-Methyl-2-cyclopenten-1-one

Chemical Property:

• Appearance/Colour: clear light yellow to yellow-brownish liquid
• Vapor Pressure: 2.74mmHg at 25°C
• Melting Point: 3-5 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)
• Boiling Point: 157.5 °C at 760 mmHg
• Flash Point: 53.1 °C
• PSA: 17.07000
• Density: 0.996 g/cm³
• LogP: 1.29560
• Storage Temp.: Refrigerator (+4°C)
• Water Solubility.: miscible
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.057514874
• Heavy Atom Count: 7
• Complexity: 122

Purity/Quality:

99% ^*data from raw suppliers

3-Methyl-2-cyclopenten-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 36/38:
• Hazard Codes: 36/38:
• Statements: 36/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=O)CC1
• General Description: 3-Methyl-2-cyclopenten-1-one is a key intermediate in the synthesis of organolithium derivatives for natural product synthesis. It can be efficiently purified with high yield (94%) and serves as a precursor for brominated and acetalized derivatives, which are valuable in synthetic chemistry. The optimized procedures for its preparation and subsequent transformations emphasize high efficiency, environmental friendliness, and minimal waste generation.

Technology Process of 3-Methyl-2-cyclopenten-1-one

There total 90 articles about 3-Methyl-2-cyclopenten-1-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

3-methyl-4-trimethylsilyl-4-pentenoyl chloride (86634-00-6) → 3-Methyl-2-cyclopenten-1-one (2758-18-1)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 10h; Ambient temperature;

DOI:10.1016/S0040-4020(01)91006-3

Reference yield: 98.5%

2,5-hexanedione (110-13-4) → 3-Methyl-2-cyclopenten-1-one (2758-18-1)

Guidance literature:

With calcium oxide; In water; at 150 ℃; for 14h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere;

Reference yield: 97.0%

2,3-epoxy-3-methylcyclopentanone (17024-44-1) → 3-Methyl-2-cyclopenten-1-one (2758-18-1)

Guidance literature:

With Amberlyst 15; sodium iodide; In acetone; at 20 ℃; for 3h;

DOI:10.1016/S0040-4020(99)01083-2

upstream raw materials:

ethyl 2-acetyl-4-oxopentanoate

2-methyl-4-oxo-cyclopent-2-enecarboxylic acid ethyl ester

2-chloro-3-methyl-cyclopentanone

2,5-hexanedione

Downstream raw materials:

2,3-epoxy-3-methylcyclopentanone

4-(α-hydroxy-benzyl)-3-methyl-cyclopent-2-enone

3-methyl-3-(3-phenylpropyl)cyclopentanone

5-Methyl-1-phenyl-spiro[2.4]hept-4-ene

Refernces

3-Methyl-2-cyclopentenone-Derived Synthons

10.1055/s-1982-29807

The research aims to optimize the synthesis of 2-bromo-3-methyl-2-cyclopentenone 1,2-ethanediyl acetal (1) and its precursors, including 3-methyl-2-cyclopentenone (5) and 2-bromo-3-methyl-2-cyclopentenone (8), as these compounds are important for the generation of organolithium derivatives used in natural products synthesis. The study presents improved methods for preparing these compounds, focusing on high yields and purity. Key chemicals used include 3-methyl-2-cyclopentenone, bromine, sodium hydrogen carbonate, p-toluenesulfonic acid, and 1,2-ethanediol. The researchers developed a purification method for 3-methyl-2-cyclopentenone, achieving a 94% yield. They also optimized the bromination and acetalization processes, obtaining 2-bromo-3-methyl-2-cyclopentenone in 61% yield and the final acetal in 66% yield. The study concludes that the optimized procedures provide efficient and environmentally friendly methods for synthesizing these important intermediates, with all components isolated or recovered in high yields, minimizing waste and environmental impact.

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