1H NMR Shift Data for Common Impurities
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| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 | |
| residual solvent | 7.14 | 7.26 | 7.09 | 7.16 | 3.31 | 4.79 | 2.50 | 3.58 | 5.32 | 1.94 | 2.05 | 5.02 | |
| 6.99 | 7.01 | 1.72 | 3.88 | ||||||||||
| 6.96 | 6.97 | ||||||||||||
| 2.08 | |||||||||||||
| HOD | OH | ||||||||||||
| acetonitrile | CH3 | 2.10 | 0.69 | 1.55 | 2.03 | 2.06 | 1.95 | 1.97 | 1.96 | ||||
| benzaldehyde | HCO | 9.77 | 10.03 | 9.57 | 9.64 | 10.00 | 10.02 | 9.98 | 10.01 | 9.88 | |||
| pyrrole | NH | 8.61 | 8.40 | 7.71 | 7.80 | 10.75 | 9.96 | 8.69 | 10.02 | ||||
| pyridine | CH(2,6) | 8.51 | 8.62 | 8.47 | 8.53 | 8.53 | 8.52 | 8.58 | 8.54 | 8.59 | 8.57 | 8.58 | 8.45 |
| dimethylformamide | CH | 7.73 | 8.02 | 7.57 | 7.63 | 7.97 | 7.92 | 7.95 | 7.91 | 7.96 | 7.92 | 7.96 | 7.86 |
| benzaldehyde | CH(2,6) | 7.60 | 7.90 | 7.46 | 7.51 | 7.92 | 7.92 | 7.87 | 7.88 | 7.93 | 7.91 | ||
| imidazole | CH(2) | 7.53 | 7.67 | 7.30 | 7.33 | 7.67 | 7.63 | 7.48 | 7.63 | 7.62 | 7.61 | ||
| benzaldehyde | CH(4) | 7.26 | 7.63 | 7.05 | 7.04 | 7.68 | 7.72 | 7.62 | 7.65 | 7.71 | 7.70 | ||
| pyridine | CH(4) | 7.25 | 7.68 | 6.99 | 6.98 | 7.85 | 7.87 | 7.79 | 7.65 | 7.68 | 7.73 | 7.76 | 7.82 |
| furan | CH(2,5) | 7.24 | 7.45 | 7.10 | 7.13 | 7.49 | 7.67 | 7.48 | 7.46 | 7.56 | 7.44 | ||
| benzene | CH | 7.20 | 7.36 | 7.12 | 7.15 | 7.33 | 7.37 | 7.31 | 7.35 | 7.37 | 7.36 | 7.36 | |
| benzaldehyde | CH(3,5) | 7.17 | 7.54 | 6.97 | 6.96 | 7.58 | 7.64 | 7.53 | 7.55 | 7.61 | 7.58 | ||
| tert-butyl methyl ether | CCH3 | 1.07 | 1.15 | 1.21 | 1.14 | ||||||||
| tert-butyl methyl ether | OCH3 | 3.04 | 3.20 | 3.22 | 3.13 | ||||||||
| toluene | CH(3,5) | 7.14 | 7.25 | 7.09 | 7.13 | 7.16 | 7.25 | 7.19 | 7.24 | 7.20 | 7.15 | 7.20 | |
| toluene | CH(2,4,6) | 7.05 | 7.17 | 6.99 | 7.02 | 7.16 | 7.18 | 7.10 | 7.15 | 7.20 | 7.15 | 7.20 | |
| imidazole | CH(4,5) | 7.01 | 7.10 | 6.86 | 6.90 | 7.05 | 7.01 | 6.94 | 7.07 | 7.04 | 7.03 | ||
| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 | |
| BHT | ArH | 6.97 | 6.98 | 6.99 | 7.05 | 6.92 | 6.87 | 6.92 | 6.97 | 6.97 | 6.96 | 7.06 | |
| pyridine | CH(3,5) | 6.90 | 7.29 | 6.67 | 6.66 | 7.44 | 7.45 | 7.39 | 7.25 | 7.28 | 7.33 | 7.35 | 7.40 |
| BHA | ArH | 6.83 | 6.76 | 6.83 | 6.93 | 6.71 | 6.62 | 6.68 | 6.73 | 6.72 | 6.87 | ||
| chloroform | CH | 6.74 | 7.26 | 6.10 | 6.15 | 7.90 | 8.32 | 7.89 | 7.32 | 7.58 | 8.02 | 7.33 | |
| pyrrole | CH(2,5) | 6.62 | 6.83 | 6.43 | 6.48 | 6.72 | 6.73 | 6.66 | 6.79 | 6.77 | 6.84 | ||
| pyrrole | CH(3,4) | 6.27 | 6.26 | 6.27 | 6.37 | 6.08 | 6.01 | 6.02 | 6.19 | 6.07 | 6.24 | ||
| furan | CH(3,4) | 6.19 | 6.40 | 6.07 | 6.08 | 6.40 | 6.47 | 6.37 | 6.41 | 6.43 | 6.42 | ||
| allyl acetate | CHCH2 | 5.77 | 5.93 | 5.67 | 5.68 | 5.91 | 5.90 | 5.92 | 5.93 | ||||
| diallyl carbonate | CHCH2 | 5.75 | 5.94 | 5.63 | 5.65 | 5.94 | 5.93 | 5.92 | 5.95 | 5.96 | 5.92 | ||
| propylene | CH | 5.72 | 5.83 | 5.70 | 5.72 | 5.82 | 5.80 | 5.79 | 5.84 | 5.81 | 5.87 | ||
| BHT | OH | 5.50 | 5.01 | 4.72 | 4.79 | 6.65 | 5.81 | 5.00 | 5.20 | ||||
| ethylene | CH2 | 5.29 | 5.40 | 5.25 | 5.25 | 5.39 | 5.41 | 5.36 | 5.40 | 5.38 | 5.40 | ||
| diallyl carbonate | CHCH2(1) | 5.17 | 5.37 | 5.09 | 5.09 | 5.34 | 5.33 | 5.31 | 5.35 | 5.35 | 5.35 | ||
| allyl acetate | CHCH2(1) | 5.15 | 5.32 | 5.05 | 5.06 | 5.29 | 5.27 | 5.31 | 5.32 | ||||
| allyl acetate | CHCH2(2) | 5.04 | 5.24 | 4.94 | 4.94 | 5.20 | 5.15 | 5.22 | 5.25 | ||||
| diallyl carbonate | CHCH2(2) | 5.03 | 5.27 | 4.92 | 4.92 | 5.25 | 5.25 | 5.19 | 5.26 | 5.23 | 5.28 | ||
| propylene | CH2(2) | 4.98 | 5.03 | 4.98 | 5.01 | 5.01 | 5.03 | 4.99 | 5.03 | 5.00 | 5.03 | ||
| propylene | CH2(1) | 4.91 | 4.94 | 4.92 | 4.95 | 4.91 | 4.94 | 4.89 | 4.93 | 4.90 | 4.93 | ||
| dichloromethane | CH2 | 4.77 | 5.30 | 4.32 | 4.27 | 5.49 | 5.76 | 5.51 | 5.33 | 5.44 | 5.63 | 5.24 | |
| BHA | OH | 4.62 | 4.76 | 4.45 | 4.53 | 4.85 | 6.52 | 5.64 | 4.76 | 5.65 | |||
| hydrogen | H | 4.49 | 4.62 | 4.50 | 4.47 | 4.56 | 4.61 | 4.55 | 4.59 | 4.54 | 4.53 | ||
| diallyl carbonate | CH2 | 4.46 | 4.64 | 4.34 | 4.38 | 4.61 | 4.61 | 4.58 | 4.61 | 4.62 | 4.62 | ||
| allyl acetate | CH2 | 4.44 | 4.57 | 4.34 | 4.38 | 4.56 | 4.52 | 4.50 | 4.55 | 4.58 | |||
| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 | |
| ethyl acetate | CH2CH3 | 3.96 | 4.12 | 3.87 | 3.89 | 4.09 | 4.14 | 4.03 | 4.04 | 4.08 | 4.06 | 4.05 | 4.14 |
| 2-propanol | CH | 3.82 | 4.04 | 3.65 | 3.67 | 3.92 | 4.02 | 3.78 | 3.82 | 3.97 | 3.87 | 3.90 | 4.05 |
| BHA | ArOCH3 | 3.61 | 3.77 | 3.48 | 3.48 | 3.72 | 3.66 | 3.68 | 3.73 | 3.72 | 3.79 | ||
| nitromethane | CH3 | 3.59 | 4.33 | 3.01 | 2.94 | 4.34 | 4.40 | 4.42 | 4.31 | 4.31 | 4.31 | 4.43 | 4.28 |
| tetrahydrofuran | CH2(2,5) | 3.59 | 3.76 | 3.54 | 3.57 | 3.71 | 3.74 | 3.60 | 3.62 | 3.69 | 3.64 | 3.63 | 3.78 |
| ethylene glycol | CH2 | 3.58 | 3.76 | 3.36 | 3.41 | 3.59 | 3.65 | 3.34 | 3.48 | 3.66 | 3.51 | 3.28 | 3.72 |
| ethanol | CH2 | 3.51 | 3.72 | 3.36 | 3.34 | 3.60 | 3.65 | 3.44 | 3.51 | 3.66 | 3.54 | 3.57 | 3.71 |
| diglyme | CH2 | 3.49 | 3.65 | 3.43 | 3.46 | 3.61 | 3.67 | 3.51 | 3.43 | 3.57 | 3.53 | 3.56 | 3.67 |
| dimethyl carbonate | CH3 | 3.48 | 3.79 | 3.31 | 3.30 | 3.74 | 3.69 | 3.69 | 3.75 | 3.72 | 3.77 | ||
| 1,4-dioxane | CH2 | 3.45 | 3.71 | 3.33 | 3.35 | 3.66 | 3.75 | 3.57 | 3.56 | 3.65 | 3.60 | 3.59 | 3.76 |
| 18-crown-6 | CH2 | 3.41 | 3.67 | 3.36 | 3.39 | 3.64 | 3.51 | 3.57 | 3.59 | 3.59 | 3.64 | ||
| dimethyl malonate | CH3 | 3.41 | 3.75 | 3.24 | 3.23 | 3.72 | 3.65 | 3.65 | 3.72 | 3.68 | 3.76 | ||
| diglyme | CH2 | 3.37 | 3.57 | 3.31 | 3.34 | 3.58 | 3.61 | 3.38 | 3.53 | 3.50 | 3.45 | 3.47 | 3.62 |
| 1,2-dimethoxyethane | CH2 | 3.37 | 3.55 | 3.31 | 3.33 | 3.52 | 3.60 | 3.43 | 3.43 | 3.49 | 3.45 | 3.46 | 3.61 |
| diethyl ether | CH2 | 3.31 | 3.48 | 3.25 | 3.26 | 3.49 | 3.56 | 3.38 | 3.38 | 3.43 | 3.42 | 3.41 | 3.58 |
| 1,2-dichloroethane | CH2 | 3.26 | 3.73 | 2.91 | 2.90 | 3.78 | 3.90 | 3.77 | 3.76 | 3.81 | 3.87 | 3.71 | |
| methanol | CH3 | 3.25 | 3.49 | 3.03 | 3.07 | 3.34 | 3.34 | 3.16 | 3.27 | 3.42 | 3.28 | 3.31 | 3.44 |
| 1,2-dimethoxyethane | CH3 | 3.17 | 3.40 | 3.12 | 3.12 | 3.35 | 3.37 | 3.24 | 3.28 | 3.34 | 3.28 | 3.28 | 3.40 |
| diglyme | OCH3 | 3.16 | 3.39 | 3.12 | 3.11 | 3.35 | 3.37 | 3.24 | 3.28 | 3.33 | 3.29 | 3.28 | 3.41 |
| dimethyl malonate | CH2 | 3.15 | 3.40 | 2.92 | 2.97 | 3.44 | 3.53 | 3.35 | 3.37 | 3.42 | 3.41 | ||
| dimethylacetamide | NCH3 | 2.65 | 3.02 | 2.56 | 2.57 | 3.31 | 3.06 | 2.94 | 2.95 | 2.97 | 2.96 | 3.00 | 3.05 |
| grease (general) | 0.92 | 0.88 | 0.86 | ||||||||||
| pyrrolidine | CH2(2,5) | 2.64 | 2.87 | 2.54 | 2.54 | 2.80 | 2.67 | 2.75 | 2.82 | 3.11 | |||
| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 | |
| dimethylformamide | CH3 | 2.51 | 2.96 | 2.37 | 2.36 | 2.99 | 3.01 | 2.89 | 2.88 | 2.91 | 2.89 | 2.94 | 2.98 |
| HMPA | CH3 | 2.47 | 2.65 | 2.42 | 2.40 | 2.64 | 2.61 | 2.53 | 2.58 | 2.60 | 2.57 | 2.59 | 2.63 |
| dimethylacetamide | NCH3 | 2.42 | 2.94 | 2.11 | 2.05 | 2.92 | 2.90 | 2.78 | 2.82 | 2.87 | 2.83 | 2.83 | 2.94 |
| grease (general) | 1.36 | 1.29 | 1.27 | ||||||||||
| triethylamine | CH2 | 2.39 | 2.53 | 2.39 | 2.40 | 2.58 | 2.57 | 2.43 | 2.46 | 2.48 | 2.45 | 2.45 | 3.12 |
| dimethylformamide | CH3 | 2.30 | 2.88 | 1.96 | 1.86 | 2.86 | 2.85 | 2.73 | 2.76 | 2.82 | 2.77 | 2.78 | 2.88 |
| BHT | ArCH3 | 2.20 | 2.27 | 2.23 | 2.24 | 2.21 | 2.18 | 2.21 | 2.25 | 2.22 | 2.22 | 2.24 | |
| toluene | CH3 | 2.16 | 2.36 | 2.11 | 2.11 | 2.32 | 2.30 | 2.31 | 2.34 | 2.33 | 2.32 | 2.33 | |
| hexamethylbenzene | CH3 | 2.10 | 2.24 | 2.10 | 2.13 | 2.19 | 2.14 | 2.18 | 2.20 | 2.17 | 2.24 | ||
| cyclohexanone | CH2(2,6) | 2.08 | 2.33 | 1.95 | 1.98 | 2.34 | 2.25 | 2.24 | 2.29 | 2.27 | 2.38 | ||
| ethyl methyl ketone | CH2CH3 | 2.06 | 2.46 | 1.82 | 1.81 | 2.50 | 3.18 | 2.43 | 2.39 | 2.43 | 2.43 | 2.45 | 2.49 |
| dimethyl sulfoxide | CH3 | 2.03 | 2.62 | 1.64 | 1.68 | 2.65 | 2.71 | 2.54 | 2.45 | 2.55 | 2.50 | 2.52 | 2.63 |
| allyl acetate | CH3 | 1.80 | 2.09 | 1.63 | 1.63 | 2.05 | 2.03 | 1.98 | 2.05 | 2.07 | |||
| ethyl acetate | CH3CO | 1.78 | 2.05 | 1.69 | 1.65 | 2.01 | 2.07 | 1.99 | 1.94 | 2.00 | 1.97 | 1.97 | 2.03 |
| ethyl methyl ketone | CH3CO | 1.78 | 2.14 | 1.59 | 1.58 | 2.12 | 2.19 | 2.07 | 2.03 | 2.09 | 2.06 | 2.07 | 2.16 |
| acetone | CH3 | 1.77 | 2.17 | 1.57 | 1.55 | 2.15 | 2.22 | 2.09 | 2.05 | 2.12 | 2.08 | ||
| acetic acid | CH3 | 1.76 | 2.10 | 1.57 | 1.55 | 1.99 | 2.08 | 1.91 | 1.89 | 2.06 | 1.96 | 1.96 | |
| dimethylacetamide | CH3CO | 1.74 | 2.09 | 1.59 | 1.60 | 2.07 | 2.08 | 1.96 | 1.94 | 2.02 | 1.97 | 1.97 | 2.09 |
| propylene | CH3 | 1.58 | 1.73 | 1.55 | 1.55 | 1.70 | 1.68 | 1.69 | 1.71 | 1.68 | 1.70 | ||
| tetrahydrofuran | CH2(3,4) | 1.55 | 1.85 | 1.43 | 1.40 | 1.87 | 1.88 | 1.76 | 1.79 | 1.82 | 1.80 | 1.79 | 1.91 |
| cyclohexanone | CH2(3,5) | 1.51 | 1.85 | 1.36 | 1.33 | 1.86 | 1.76 | 1.80 | 1.84 | 1.81 | 1.90 | ||
| pyrrolidine | CH2(3,4) | 1.43 | 1.68 | 1.36 | 1.33 | 1.72 | 1.55 | 1.59 | 1.67 | 1.93 | |||
| ethanol | OH | 1.39 | 1.32 | 0.83 | 0.50 | 4.63 | 3.30 | 1.33 | 2.47 | 3.39 | |||
| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 | |
| BHA | ArC(CH3)3 | 1.37 | 1.44 | 1.34 | 1.41 | 1.41 | 1.36 | 1.40 | 1.42 | 1.41 | 1.44 | ||
| BHT | ArC(CH3)3 | 1.37 | 1.43 | 1.36 | 1.38 | 1.40 | 1.36 | 1.40 | 1.42 | 1.39 | 1.41 | 1.43 | |
| cyclohexane | CH2 | 1.37 | 1.43 | 1.40 | 1.40 | 1.45 | 1.40 | 1.44 | 1.44 | 1.44 | 1.43 | 1.47 | |
| cyclohexanone | CH2(4) | 1.35 | 1.72 | 1.18 | 1.12 | 1.75 | 1.65 | 1.70 | 1.71 | 1.72 | 1.77 | ||
| pump oil | CH2 | 1.31 | 1.26 | 1.30 | 1.37 | 1.29 | 1.15 | 1.29 | 1.27 | 1.29 | 1.41 | ||
| tert-butanol | OH | 1.30 | 0.58 | 1.55 | 4.19 | 3.16 | 2.18 | 2.20 | |||||
| H grease | CH2 | 1.30 | 1.25 | 1.33 | 1.32 | 1.29 | 1.24 | 1.29 | 1.27 | 1.29 | 1.33 | ||
| methanol | OH | 1.30 | 1.09 | 4.01 | 3.02 | 1.09 | 2.16 | 3.12 | |||||
| propane | CH2 | 1.26 | 1.32 | 1.32 | 1.26 | 1.34 | 1.29 | 1.33 | 1.32 | 1.31 | 1.33 | ||
| n-pentane | CH2 | 1.23 | 1.27 | 1.25 | 1.23 | 1.29 | 1.27 | 1.31 | 1.30 | 1.29 | 1.27 | 1.33 | |
| n-hexane | CH2 | 1.19 | 1.26 | 1.22 | 1.24 | 1.29 | 1.25 | 1.29 | 1.27 | 1.28 | 1.28 | 1.31 | |
| tert-butanol | CH3 | 1.12 | 1.28 | 1.03 | 1.05 | 1.40 | 1.24 | 1.11 | 1.15 | 1.24 | 1.16 | 1.18 | 1.28 |
| diethyl ether | CH3 | 1.10 | 1.21 | 1.10 | 1.11 | 1.18 | 1.17 | 1.09 | 1.12 | 1.15 | 1.12 | 1.11 | 1.20 |
| ethanol | CH3 | 1.06 | 1.25 | 0.97 | 0.96 | 1.19 | 1.17 | 1.06 | 1.10 | 1.19 | 1.12 | 1.12 | 1.22 |
| ethyl acetate | CH2CH3 | 1.04 | 1.26 | 0.94 | 0.92 | 1.24 | 1.24 | 1.17 | 1.19 | 1.23 | 1.20 | 1.20 | 1.26 |
| 2-propanol | CH3 | 1.04 | 1.22 | 0.95 | 0.95 | 1.50 | 1.17 | 1.04 | 1.08 | 1.17 | 1.09 | 1.10 | 1.20 |
| H2O | OH | 1.03 | 1.56 | 0.43 | 0.40 | 4.87 | 3.33 | 2.46 | 1.52 | 2.13 | 2.84 | ||
| triethylamine | CH3 | 0.93 | 1.03 | 0.95 | 0.96 | 1.05 | 0.99 | 0.93 | 0.97 | 0.99 | 0.96 | 0.96 | 1.31 |
| pump oil | CH3 | 0.90 | 0.86 | 0.92 | 0.94 | 0.89 | 0.74 | 0.88 | 0.87 | 0.87 | 0.99 | ||
| ethyl methyl ketone | CH2CH3 | 0.89 | 1.06 | 0.84 | 0.85 | 1.01 | 1.26 | 0.91 | 0.96 | 1.00 | 0.96 | 0.96 | 1.05 |
| H grease | CH3 | 0.89 | 0.86 | 0.93 | 0.94 | 0.90 | 0.85 | 0.88 | 0.87 | 0.90 | 0.91 | ||
| n-hexane | CH3 | 0.85 | 0.88 | 0.88 | 0.89 | 0.90 | 0.86 | 0.89 | 0.89 | 0.89 | 0.88 | 0.91 | |
| n-pentane | CH3 | 0.84 | 0.88 | 0.87 | 0.87 | 0.90 | 0.86 | 0.89 | 0.89 | 0.89 | 0.88 | 0.90 | |
| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 | |
| propane | CH3 | 0.84 | 0.90 | 0.89 | 0.86 | 0.91 | 0.87 | 0.90 | 0.90 | 0.88 | 0.90 | ||
| ethane | CH3 | 0.79 | 0.87 | 0.81 | 0.80 | 0.85 | 0.82 | 0.85 | 0.85 | 0.83 | 0.85 | ||
| methane | CH4 | 0.15 | 0.22 | 0.17 | 0.16 | 0.20 | 0.20 | 0.19 | 0.21 | 0.17 | 0.18 | ||
| silicone grease | CH3 | 0.14 | 0.07 | 0.26 | 0.29 | 0.10 | -0.06 | 0.11 | 0.09 | 0.08 | 0.13 | 0.16 | |
| hexamethyldisiloxane | CH3 | 0.10 | 0.07 | 0.10 | 0.12 | 0.07 | 0.06 | 0.07 | 0.07 | 0.07 | 0.08 | ||
| Name | C6D5Cl | CDCl3 | toluene‑d8 | C6D6 | CD3OD | D2O | DMSO‑d6 | THF‑d8 | CD2Cl2 | CD3CN | acetone‑d6 | TFE‑d3 |