NMR-Data of 3-Methoxymethyl-2,5-dihydrofuran




Literature
 J. Chem. Soc., Perkin Trans. I., 2002, 965-981
Compound
 3-Methoxymethyl-2,5-dihydrofuran;  Compound #31 from paper
CAS-Registry Number 211617-42-4
Molecular formula
 C6H10O2
Other literature citations
 Tetrahedron Letters, 39 (1998) 5273-5276 / No NMR-data given


In J. Chem. Soc. Perkin Trans. I. the synthesis of compound #31 together with its anayltical data is given. Proton- and carbon-NMR data have been measured on a 250MHz machine. The analytical data read as follows:

H1: 4.66-4.70 (5H,m,furan CH2 and CH), 3.55-3.59 (2H,m,MeOCH2), 3.35 (3H,s,CH3O)

C13: 155.8 (R2C=CH),129.6 (OCH2C=CH), 120.5 (R2C=CH), 115.3 (OCH2CH=CR2), 59.3 (MeOCH2), 14.1 (CH3O)

Visualization of the C-NMR data leads to the following graphical representation:


Original data



Now lets apply a spectrum prediction and afterwards an increment calculation based on the comparison of the experimental data as given in the literature and the predicted shift values from the neural network calculation as implemented in CSEARCH. (STOR-1 exp.data / STOR-2 pred.data)

Increments

Conclusion: This set of carbon chemical shifts and the structure proposal do not fit together !

Total CPU-consumption: Less than 1 second !



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Page online since: March 4th, 2008