The following table provides the expected chemical shift of solutes that commonly occur as impurities in NMR spectra measured at 298 K. These chemical shifts can vary as a function of (deuterated) solvents. These data are adapted from the compilation of Gottlieb et al. (Ref. 1), as expanded by Fulmer et al. (Ref. 2). Only the more common solvents and impurities are considered here. The reader is referred to these sources for additional impurities and solvents. Note that the chemical shifts of the -OH protons will vary with concentration as a result of hydrogen bonding, so these have not been included. Column definitions for the table are as follows.
Column heading | Definition |
Name | Contaminant name, listed alphabetically |
Proton | Proton under consideration; when the same moiety contains multiple protons, bold face print indicates the protons under consideration; when protons differ by ring position, the appropriate protons are indicated parenthetically |
δ(THF-d8), δ(CD2Cl2), etc.) | 1H chemical shift in specified solvent, in parts per million (ppm) relative to tetramethylsilane (TMS); THF is tetrahydrofuran |
Name | Proton | δ(THF-d8)/ppm | δ(CD2Cl2)/ppm | δ(CDCl3)/ppm | δ(Toluene-d8)/ppm | δ(C6D6)/ppm | δ(CD3OD)/ppm | δ(D2O)/ppm |
Acetic acid | CH3 | 1.89 | 2.06 | 2.1 | 1.57 | 1.52 | 4.87 | |
Acetone | CH3 | 2.05 | 2.12 | 2.17 | 1.57 | 1.55 | 2.15 | 2.22 |
Acetonitrile | CH3 | 1.95 | 1.97 | 2.1 | 0.69 | 0.58 | 2.03 | 2.06 |
Benzene | CH | 7.31 | 7.35 | 7.36 | 7.12 | 7.15 | 7.33 | |
Cyclohexane | CH2 | 1.44 | 1.44 | 1.43 | 1.4 | 1.4 | 1.45 | |
1,4-Dioxane | CH2 | 3.56 | 3.65 | 3.71 | 3.33 | 3.35 | 3.66 | 3.75 |
Ethanol | CH3 | 1.1 | 1.19 | 1.25 | 0.97 | 0.96 | 1.19 | 1.17 |
Ethanol | CH2 | 3.51 | 3.66 | 3.72 | 3.36 | 3.39 | 3.6 | 3.65 |
Ethyl acetate | CH3CO | 1.94 | 2 | 2.05 | 1.69 | 1.65 | 2.01 | 2.07 |
Ethyl acetate | CH2 | 4.04 | 4.08 | 4.12 | 3.87 | 3.89 | 4.09 | 4.14 |
Ethyl acetate | CH3 | 1.19 | 1.23 | 1.26 | 0.94 | 0.92 | 1.24 | 1.24 |
Hexane | CH3 | 0.89 | 0.89 | 0.88 | 0.88 | 0.89 | 0.9 | |
Hexane | CH2 | 1.29 | 1.27 | 1.26 | 1.22 | 1.24 | 1.29 | |
2-Propanol | CH3 | 1.08 | 1.17 | 1.22 | 0.95 | 0.95 | 1.5 | 1.17 |
2-Propanol | CH | 3.82 | 3.97 | 4.04 | 3.65 | 3.67 | 3.92 | 4.02 |
Toluene | CH3 | 2.31 | 2.34 | 2.36 | 2.11 | 2.11 | 2.32 | |
Toluene | CH (2,4,6) | 7.1 | 7.15 | 7.17 | 6.99(av) | 7.02 | 7.16 | |
Toluene | CH (3,5) | 7.19 | 7.24 | 7.25 | 7.09 | 7.13 | 7.16 | |
Trichloromethane | CH | 7.89 | 7.32 | 7.26 | 6.1 | 6.15 | 7.9 |