ChemicalBook--->CAS DataBase List--->145576-28-9

145576-28-9

145576-28-9 Structure

145576-28-9 Structure
IdentificationBack Directory
[Name]

Ethyl 4-methylenecyclohexanecarboxylate
[CAS]

145576-28-9
[Synonyms]

Ethyl 4-methylenecyclohexanecarboxylate
ethyl 4-methylidenecyclohexanecarboxylate
ethyl 4-methylenecyclohexane-1-carboxylate
4-Methylene-cyclohexanecarboxylic acid ethyl ester
Cyclohexanecarboxylic acid, 4-methylene-, ethyl ester
[Molecular Formula]

C10H16O2
[MDL Number]

MFCD12498694
[MOL File]

145576-28-9.mol
[Molecular Weight]

168.23
Chemical PropertiesBack Directory
[Boiling point ]

47°/0.7mm
[density ]

0.96±0.1 g/cm3(Predicted)
[storage temp. ]

2-8°C
[Appearance]

Colorless to light yellow Liquid
[InChI]

InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3
[InChIKey]

DLVGFWIRQAUWDC-UHFFFAOYSA-N
[SMILES]

C1(C(OCC)=O)CCC(=C)CC1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[HazardClass ]

IRRITANT
[HS Code ]

2916200090
Spectrum DetailBack Directory
[Spectrum Detail]

Ethyl 4-methylenecyclohexanecarboxylate(145576-28-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

Ethyl 4-oxocyclohexanecarboxylate

17159-79-4

Methyltriphenylphosphonium bromide

1779-49-3

Ethyl 4-methylenecyclohexanecarboxylate

145576-28-9

A. General procedure for the synthesis of ethyl 4-methylenecyclohexanecarboxylate: n-butyllithium (9.07 mL, 14.51 mmol) was slowly added to a solution of methyltriphenylphosphonium bromide (5.18 g, 14.51 mmol) in tetrahydrofuran (THF, 50 mL) at 0 °C. The reaction mixture was stirred at 0 °C for 30 min. Subsequently, a solution of ethyl 4-oxocyclohexanecarboxylate (1.9 g, 11.16 mmol) in THF (8 mL) was added dropwise at the same temperature. The reaction system was gradually warmed up to room temperature and stirring was continued for 2 hours. Upon completion of the reaction, the reaction was quenched with saturated aqueous ammonium chloride (NH4Cl) and diluted with ethyl acetate (EtOAc). The organic layer was separated, washed sequentially with water and brine, dried over anhydrous magnesium sulfate (MgSO4), filtered and concentrated under reduced pressure. The residue was purified by fast column chromatography on silica gel (SiO2) with an eluent gradient of 0 to 50% ethyl acetate/hexane to afford the title compound, ethyl 4-methylenecyclohexanecarboxylate (1.58 g, 84% yield), as a colorless oil.1H NMR (500 MHz, CDCl3) δ 4.65 (s, 2H), 4.17-4.11 (m, 2H), and 2.44 (tt, J = 11.1, 3.8 Hz, 1H), 2.35 (dt, J = 13.7, 4.0 Hz, 2H), 2.11-1.96 (m, 4H), 1.64-1.54 (m, 2H), 1.28-1.23 (m, 3H).

[References]

[1] Patent: EP2738156, 2014, A1. Location in patent: Paragraph 0124-0125
[2] Patent: US2014/179638, 2014, A1. Location in patent: Page/Page column
[3] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 21, p. 5719 - 5725
[4] Patent: WO2012/142237, 2012, A1. Location in patent: Page/Page column 94
[5] Patent: US2014/275173, 2014, A1. Location in patent: Paragraph 0421
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