1679-47-6, Name is 3-Methyldihydrofuran-2(3H)-one, belongs to tetrahydrofurans compound, is a common compound. SDS of cas: 1679-47-6In an article, once mentioned the new application about 1679-47-6.
The 1H NMR spectra of 35 cyclic and acyclic esters are analysed to give the 1H chemical shifts and couplings. The substituent chemical shifts of the ester group were analysed using three-bond (gamma) effects for near protons and the electric field, magnetic anisotropy and steric effect of the ester group for more distant protons. The electric field is calculated from the partial atomic charges on the O×C = O atoms, and the asymmetric magnetic anisotropy of the carbonyl group acts at the midpoint of the C = O bond. The values of the anisotropies Deltachiparl and Deltachiperp were for the aliphatic esters 10.35 and -18.84 and for the conjugated esters 7.33 and -15.75 (×10-6 A3/molecule). The oxygen steric coefficients found were 104.4 (aliphatic C = O), 45.5 (aromatic C = O) and 16.0 (C-O) (×10-6 A6/molecule). After parameterisation, the overall RMS error for the data set of 280 entries was 0.079 ppm. The strongly coupled 1H NMR spectra of the 2-methyl, 3-methyl and 4-methyl gamma-butyrolactones were analysed and the methyl conformational equilibrium obtained from the observed couplings. The observed versus calculated density functional theory (DFT) DeltaG(ax-eq) was 1.0 (1.01), 0.34 (0.54) and 0.65 (0.71) kcal/mol res. The shielding effect of a methyl cis to a proton in the five-membered lactone rings is -0.40 ±0.05 ppm and deshielding trans effect 0.12 ±0.05 ppm, which is common to both five and six membered rings. The cis/trans isomerism in the vinyl esters methyl acrylate, crotonate and methacrylate and methyl furoate was examined using the 1H chemical shifts. The calculated shifts of both the cis and trans isomers were in good agreement with the observed shifts. Copyright
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Reference：
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem