NMR Chemical Shifts of Impurities Charts
Using NMR Chemical Impurities Tables
These tables can support you in identifying and separating NMR signals of impurities that might originate from residual solvents or from your reaction apparatus. Here we present the NMR shifts of the most commonly used solvents and impurities in organic synthesis measured in the 7 most frequently used deuterated solvents. Please note that the values given in the tables are temperature- and partly concentration-dependent and therefore represent average values only. The 1H-NMR data were obtained using a 300 MHz spectrometer, the 13C-NMR data using 75 MHz.
1H NMR Chemical Impurity Shifts Table
proton | mult | CDCl3 | (CD3)2CO | (CD3)2SO | C6D6 | CD3CN | CD3OD | D2O | |
---|---|---|---|---|---|---|---|---|---|
Solvent residual peak | 7.26 | 2.05 | 2.50 | 7.16 | 1.94 | 3.31 | 4.79 | ||
H2O | s | 1.56 | 2.84 | 3.33 | 0.40 | 2.13 | 4.87 | ||
Acetic acid | CH3 | s | 2.10 | 1.96 | 1.91 | 1.55 | 1.96 | 1.99 | 2.08 |
Acetone | CH3 | s | 2.17 | 2.09 | 2.09 | 1.55 | 2.08 | 2.15 | 2.22 |
Acetonitrile | CH3 | s | 2.10 | 2.05 | 2.07 | 1.55 | 1.96 | 2.03 | 2.06 |
Benzene | CH | s | 7.36 | 7.36 | 7.37 | 7.15 | 7.37 | 7.33 | |
Tert-butyl alcohol | CH3 OH | s s | 1.28 | 1.18 | 1.11 4.19 | 1.05 1.55 | 1.16 2.18 | 1.40 | 1.24 |
Tert-butyl methyl ether | CCH3 OCH3 | s s | 1.19 3.22 | 1.13 3.13 | 1.11 3.08 | 1.07 3.04 | 1.14 3.13 | 1.15 3.20 | 1.21 3.22 |
BHTa | ArH OH ArCH3 ArC(CH3)3 | s s s s | 6.98 5.01 2.27 1.43 | 6.96 2.22 1.41 | 6.87 6.65 2.18 1.36 | 7.05 4.79 2.24 1.38 | 6.97 5.20 2.22 1.39 | 6.92 2.21 1.40 | |
Chloroform | CH | s | 7.26 | 8.02 | 8.32 | 6.15 | 7.58 | 7.90 | |
Cyclohexane | CH2 | s | 1.43 | 1.43 | 1.40 | 1.40 | 1.44 | 1.45 | |
1,2-dichloro- ethane | CH2 | s | 3.73 | 3.87 | 3.90 | 2.90 | 3.81 | 3.78 | |
Dichloro- methane | CH2 | s | 5.30 | 5.63 | 5.76 | 4.27 | 5.44 | 5.49 | |
Diethyl ether | CH3 CH2 | t, 7 q, 7 | 1.21 3.48 | 1.11 3.41 | 1.09 3.38 | 1.11 3.26 | 1.12 3.42 | 1.18 3.49 | 1.17 3.56 |
Diglyme | CH2 CH2 OCH3 | m m s | 3.65 3.57 3.39 | 3.56 3.47 3.28 | 3.51 3.38 3.24 | 3.46 3.34 3.11 | 3.53 3.45 3.29 | 3.61 3.58 3.35 | 3.67 3.61 3.37 |
1,2-dimeth- oxyethane | CH3 CH2 | s s | 3.40 3.55 | 3.28 3.46 | 3.24 3.43 | 3.12 3.33 | 3.28 3.45 | 3.35 3.52 | 3.37 3.60 |
Dimethyl- acetamide | CH3CO NCH3 NCH3 | s s s | 2.09 3.02 2.94 | 1.97 3.00 2.83 | 1.96 2.94 2.78 | 1.60 2.57 2.05 | 1.97 2.96 2.83 | 2.07 3.31 2.92 | 2.08 3.06 2.90 |
Dimethyl- formamide | CH CH3 CH3 | s s s | 8.02 2.96 2.88 | 7.96 2.94 2.78 | 7.95 2.89 2.73 | 7.63 2.36 1.86 | 7.92 2.89 2.77 | 7.97 2.99 2.86 | 7.92 3.01 2.85 |
Dimethyl sulfoxide | CH3 | s | 2.62 | 2.52 | 2.54 | 1.68 | 2.50 | 2.65 | 2.71 |
Dioxane | CH2 | s | 3.71 | 3.59 | 3.57 | 3.35 | 3.60 | 3.66 | 3.75 |
Ethanol | CH3 CH2 OH | t, 7 q, 7 s | 1.25 3.72 1.32 | 1.12 3.57 3.39 | 1.06 3.44 4.63 | 0.96 3.34 | 1.12 3.54 2.47 | 1.19 3.60 | 1.17 3.65 |
Ethyl acetate | CH3CO CH2CH3 CH2CH3 | s q, 7 t, 7 | 2.05 4.12 1.26 | 1.97 4.05 1.20 | 1.99 4.03 1.17 | 1.65 3.89 0.92 | 1.97 4.06 1.20 | 2.01 4.09 1.24 | 2.07 4.14 1.24 |
Ethyl methyl ketone | CH3CO CH2CH3 CH2CH3 | s q, 7 t, 7 | 2.14 2.46 1.06 | 2.07 2.45 0.96 | 2.07 2.43 0.91 | 1.58 1.81 0.85 | 2.06 2.43 0.96 | 2.12 2.50 1.01 | 2.19 3.18 1.26 |
Ethylene glycol | CH | s | 3.76 | 3.28 | 3.34 | 3.41 | 3.51 | 3.59 | 3.65 |
“Grease” | CH3 CH2 | m br s | 0.86 1.26 | 0.87 1.29 | 0.92 1.36 | 0.86 1.27 | 0.88 1.29 | ||
N-hexane | CH3 CH2 | t m | 0.88 1.26 | 0.88 1.28 | 0.86 1.25 | 0.89 1.24 | 0.89 1.28 | 0.90 1.29 | |
HMPAb | CH3 | d, 9.5 | 2.65 | 2.59 | 2.53 | 2.40 | 2.57 | 2.64 | 2.61 |
Methanol | CH3 OH | s s | 3.49 1.09 | 3.31 3.12 | 3.16 4.01 | 3.07 | 3.28 2.16 | 3.34 | 3.34 |
Nitromethane | CH3 | s | 4.33 | 4.43 | 4.42 | 2.94 | 4.31 | 4.34 | 4.40 |
n-pentane | CH3 CH2 | t, 7 m | 0.88 1.27 | 0.88 1.27 | 0.86 1.27 | 0.87 1.23 | 0.89 1.29 | 0.90 1.29 | |
2-propanol | CH3 CH | d, 6 sep, 6 | 1.22 4.04 | 1.10 3.90 | 1.04 3.78 | 0.95 3.67 | 1.09 3.87 | 1.50 3.92 | 1.17 4.02 |
Pyridine | CH(2) CH(3) CH(4) | m m m | 8.62 7.29 7.68 | 8.58 7.35 7.76 | 8.58 7.39 7.79 | 8.53 6.66 6.98 | 8.57 7.33 7.73 | 8.53 7.44 7.85 | 8.52 7.45 7.87 |
Silicone grease | CH3 | s | 0.07 | 0.13 | 0.29 | 0.08 | 0.10 | ||
Tetrahydro- furan | CH2 CH2O | m m | 1.85 3.76 | 1.79 3.63 | 1.76 3.60 | 1.40 3.57 | 1.80 3.64 | 1.87 3.71 | 1.88 3.74 |
Toluene | CH3 CH(o/p) CH(m) | s m m | 2.36 7.17 7.25 | 2.32 7.1 – 7.2 7.1 – 7.2 | 2.30 7.18 7.25 | 2.11 7.02 7.13 | 2.33 7.1 – 7.3 7.1 – 7.3 | 2.32 7.16 7.16 | |
Triethyl- amine | CH3 CH2 | t, 7 q, 7 | 1.03 2.53 | 0.96 2.45 | 0.93 2.43 | 0.96 2.40 | 0.96 2.45 | 1.05 2.58 | 0.99 2.57 |
a 2,6-Dimethyl-4-tert-butylphenol b Hexamethylphosophoramide |
carbon | CDCl3 | (CD3)2CO | (CD3)2SO | C6D6 | CD3CN | CD3OD | D2O | ||
---|---|---|---|---|---|---|---|---|---|
Solvent signals | 77.16 | ± 0.06 | 29.84 ± 0.01 206.26 ± 0.13 | 39.52 ± 0.06 | 128.06 ±0.02 | 1.32 ± 0.02 118.26 ± 0.02 | 49.00 ±0.01 | ||
Acetic acid | CO CH3 | 175.99 20.81 | 172.31 20.51 | 171.93 20.95 | 175.82 20.37 | 173.21 20.73 | 175.11 20.56 | 177.21 21.03 | |
Acetone | CO CH3 | 207.07 30.92 | 205.87 30.60 | 206.31 30.56 | 204.43 30.14 | 207.43 30.91 | 209.67 30.67 | 215.94 30.89 | |
Acetonitrile | CN CH3 | 116.43 1.89 | 117.60 1.12 | 117.91 1.03 | 116.02 0.20 | 118.26 1.79 | 118.06 0.85 | 119.68 1.47 | |
Benzene | CH | 128.37 | 129.15 | 128.30 | 128.62 | 129.32 | 129.34 | ||
Tert-butyl alcohol | C CH3 | 69.15 31.25 | 68.13 30.72 | 66.88 30.38 | 68.19 30.47 | 68.74 30.68 | 69.40 30.91 | 70.36 30.29 | |
Tert-butyl methyl ether | CCH3 C CCH3 | 49.45 72.87 26.99 | 49.35 72.81 27.24 | 48.70 72.04 26.79 | 49.19 72.40 27.09 | 49.52 73.17 27.28 | 49.66 74.32 27.22 | 49.37 75.62 26.60 | |
BHT | C(1) C(2) CH(3) C(4) CH3Ar CH3C C | 151.55 135.87 125.55 128.27 21.20 30.33 34.25 | 152.51 138.19 129.05 126.03 21.31 31.61 35.00 | 151.47 139.12 127.97 124.85 20.97 31.25 34.33 | 152.05 136.08 128.52 125.83 21.40 31.34 34.35 | 152.42 138.13 129.61 126.38 21.23 31.50 35.05 | 152.85 139.09 129.49 126.11 21.38 31.15 35.36 | ||
Chloroform | CH | 77.36 | 79.19 | 79.16 | 77.79 | 79.17 | 79.44 | ||
Cyclo-hexane | CH2 | 26.94 | 27.51 | 26.33 | 27.23 | 27.63 | 27.96 | ||
1,2-dichloroe- thane | CH2 | 43.50 | 45.25 | 45.02 | 43.59 | 45.54 | 45.11 | ||
Dichloro-methane | CH2 | 53.52 | 54.95 | 54.84 | 53.46 | 55.32 | 54.78 | ||
Diethyl ether | CH3 CH2 | 15.20 65.91 | 15.78 66.12 | 15.12 62.05 | 15.46 65.94 | 15.63 66.32 | 15.46 66.88 | 14.77 66.42 | |
Diglyme | CH3 CH2 CH2 | 59.01 70.51 71.90 | 58.77 71.03 72.63 | 57.98 69.54 71.25 | 58.66 70.87 72.35 | 58.90 70.99 72.63 | 59.06 71.33 72.92 | 58.67 70.05 71.63 | |
1,2-dimethoxy- ethane | CH3 CH2 | 59.08 71.84 | 58.45 72.47 | 58.01 17.07 | 58.68 72.21 | 58.89 72.47 | 59.06 72.72 | 58.67 71.49 | |
Dimethyl-acetamide | CH3 CO NCH3 NCH3 | 21.53 171.07 35.28 38.13 | 21.51 170.61 34.89 37.92 | 21.29 169.54 37.38 34.42 | 21.16 169.95 34.67 37.03 | 21.76 171.31 35.17 38.26 | 21.32 173.32 35.50 38.43 | 21.09 174.57 35.03 38.76 | |
Dimethyl-formamide | CH CH3 CH3 | 162.62 36.50 31.45 | 162.79 36.15 31.03 | 162.29 35.73 30.73 | 162.13 35.25 30.72 | 163.31 36.57 31.32 | 164.73 36.89 31.61 | 165.53 37.54 32.03 | |
Dimethyl sulfoxide | CH3 | 40.76 | 41.23 | 40.45 | 40.03 | 41.31 | 40.45 | 39.39 | |
Dioxane | CH2 | 67.14 | 67.60 | 66.36 | 67.16 | 67.72 | 68.11 | 67.19 | |
Ethanol | CH3 CH2 | 18.41 58.28 | 18.89 57.72 | 18.51 56.07 | 18.72 57.86 | 18.80 57.96 | 18.40 58.26 | 17.47 58.05 | |
Ethyl acetate | CH3CO CO CH2 CH3 | 21.04 171.36 60.49 14.19 | 20.83 170.96 60.56 14.50 | 20.68 170.31 59.74 14.40 | 20.56 170.44 60.21 14.19 | 21.16 171.68 60.98 14.54 | 20.88 172.89 61.50 14.49 | 21.15 175.26 62.32 13.92 | |
Ethyl methyl ketone | CH3CO CO CH2CH3 CH2CH3 | 29.49 209.56 36.89 7.86 | 29.30 208.30 36.75 8.03 | 29.26 208.72 35.83 7.61 | 28.56 206.55 36.36 7.91 | 29.60 209.88 37.09 8.14 | 29.39 212.16 37.34 8.09 | 29.49 218.43 37.27 7.87 | |
Ethylene glycol | CH2 | 63.79 | 64.26 | 62.76 | 64.34 | 64.22 | 64.30 | 63.17 | |
“Grease” | CH2 | 29.76 | 30.73 | 29.20 | 30.21 | 30.86 | 31.29 | ||
N-hexane | CH3 CH2(2) CH2(3) | 14.14 22.70 31.64 | 14.34 23.28 32.30 | 13.88 22.05 30.95 | 14.32 23.04 31.96 | 14.43 23.40 32.36 | 14.45 23.68 32.73 | ||
HMPA | CH3 | 36.87 | 37.04 | 36.42 | 36.88 | 37.10 | 37.00 | 36.46 | |
Methanol | CH3 | 50.41 | 49.77 | 48.59 | 49.97 | 49.90 | 49.86 | 49.50 | |
Nitro-methane | CH3 | 62.50 | 63.21 | 63.28 | 61.16 | 63.66 | 63.08 | 63.22 | |
N-pentane | CH3 CH2(2) CH2(3) | 14.08 22.38 34.16 | 14.29 22.98 34.83 | 13.28 21.70 33.48 | 14.25 22.72 34.45 | 14.37 23.08 34.89 | 14.39 23.38 35.30 | ||
2-propanol | CH3 CH | 25.14 64.50 | 25.67 63.85 | 25.43 64.92 | 25.18 64.23 | 25.55 64.30 | 25.27 64.71 | 24.38 64.88 | |
Pyridine | CH(2) CH(3) CH(4) | 149.90 123.75 135.96 | 150.67 124.57 136.56 | 149.58 123.84 136.05 | 150.27 123.58 135.28 | 150.76 127.76 136.89 | 150.07 125.53 138.35 | 149.18 125.12 138.27 | |
Silicone grease | CH3 | 1.04 | 1.40 | 1.38 | 2.10 | ||||
Tetrahydro-furan | CH2 CH2O | 25.62 67.97 | 26.15 68.07 | 25.14 67.03 | 25.72 67.80 | 26.27 68.33 | 26.48 68.83 | 25.67 68.68 | |
Toluene | CH3 CH(i) CH(o) CH(m) CH(p) | 21.46 137.89 129.07 128.26 125.33 | 21.46 138.48 129.76 129.03 126.12 | 20.99 137.35 128.88 128.18 125.29 | 21.10 137.91 129.33 128.56 125.68 | 21.50 138.90 129.94 129.23 126.28 | 21.50 138.85 129.91 129.20 126.29 | ||
Triethyl-amine | CH3 CH2 | 11.61. 46.25 | 12.49 47.07 | 11.74 45.74 | 12.35 46.77 | 12.38 47.10 | 11.09 46.96 | 9.07 47.19 |
References
계속 읽으시려면 로그인하거나 계정을 생성하세요.
계정이 없으십니까?