Why do we need to identify the displacement of impurity peaks in NMR analysis? Common Solvent Impurities and Their Chemical Shifts NMR Solvent Residual Peaks by Functional Group Impurity Peaks of Acids in 1H NMR Impurity Peaks of Acids in 13C NMR Impurity Peaks of Alcohols in 1H NMR Impurity Peaks of Alcohols in 13C NMR Impurity Peaks of Aromatic Amines in 1H NMR Impurity Peaks of Aromatic Amines in 13C NMR Impurity Peaks of Halogenated Hydrocarbons in 1H NMR Impurity Peaks of Halogenated Hydrocarbons in 13C NMR Impurity Peaks of Esters in 1H NMR Impurity Peaks of Esters in 13C NMR Impurity Peaks of Ketones in 1H NMR Impurity Peaks of Ketones in 13C NMR
Why do we need to identify the displacement of impurity peaks in NMR analysis?
Nuclear Magnetic Resonance (NMR) spectroscopy is a very useful tool in chemistry to analyze the structure and composition of molecules. For scientists in the chemical domain, NMR is not a stranger. It has become a must have tool for chemistry, biochemistry, pharmacy and other research. The analysis of the structures of many small molecule compounds, peptides, proteins, etc., all rely heavily on NMR, including one-dimensional (1D), 2D and 3D NMR.
In NMR experiments, samples are often dissolved in deuterated solvents to minimize the solvent signal interference. But even very small amounts of leftover protonated solvents can throw off the NMR spectrum, and cause misleading results.
In NMR analysis, the chemical shift of solvents and their impurities is an important tool for identifying and analyzing the structure of compounds. This is why Alfa Chemistry gives you a point of reference for the chemical shifts of common solvent impurities in NMR spectra to help you analyze and detect signals in NMR spectra more precisely and more accurately, to streamline and increase the accuracy of chemical analysis and project development.
Common Solvent Impurities and Their Chemical Shifts
Summary 1. Chemical shift of impurity peaks in 1H NMR
Summary 2. Chemical shift of impurity peaks in 13C NMR
NMR Solvent Residual Peaks by Functional Group
Alfa Chemistry summarizes the common solvent residual peaks in 1H NMR and 13C NMR for you according to the compound type to facilitate your quick search, including acids, alcohols, aromatic amines, halogenated hydrocarbons, esters, and ketones. Just discover the compounds that interest you below!
Impurity Peaks of Acids in 1H NMR
Impurity Peaks of Acids in 13C NMR
| Solvent | | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Acetic acid | CH3 | 20.81 | 20.51 | 20.95 | 20.73 | 20.56 | 21.03 |
| CO | 175.99 | 172.31 | 171.93 | 173.21 | 175.11 | 177.21 |
| Formic acid | CO2H | 165.02 | 162.32 | 162.98 | 162.72 | 164.42 | 165.19 |
| Methanesulfonic acid | CH3 | R | 39.72 | 39.52 | 39.98 | 39.47 | 41.42 |
| Propionic Acid | CH3 | 8.83 | 9.39 | 8.99 | 9.39 | 9.53 | 11.90 |
| CH2 | 27.39 | 27.37 | 26.80 | 27.52 | 28.45 | 31.32 |
| CO2H | 180.69 | 175.36 | 175.07 | 176.19 | 178.35 | 184.54 |
Impurity Peaks of Alcohols in 1H NMR
| Solvent | proton | mult | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| 1-Amyl alcohol | CH3 | t | 0.92 | 0.89 | 0.82 | 0.87 | 0.91 | 0.89 |
| | (CH3)2 | S | 1.20 | 1.13 | 1.05 | 1.11 | 1.15 | 1.19 |
| | CH2 | q | 1.51 | 1.45 | 1.35 | 1.43 | 1.48 | 1.51 |
| | OH | S | 1.29 | 3.06 | 4.02 | 2.25 | N/O | N/O |
| 1-Butanol | CH3 | t | 0.94 | 0.90 | 0.87 | 0.91 | 0.93 | 0.91 |
| | CH2(3) | m | 1.33-1.45 | 1.31-1.41 | 1.25-1.34 | 1.29-1.39 | 1.34-1.43 | 1.30-1.40 |
| | CH2(2) | m | 1.52-1.59 | 1.44-1.52 | 1.35-1.43 | 1.42-1.49 | 1.47-1.55 | 1.49-1.56 |
| | OH | t | | 3.35 | 4.30 | 2.44 | | |
| | CH2(1) | m | 3.65 | 3.49-3.56 | 3.38 | 3.45-3.51 | 3.54 | 3.61 |
| 2-Butanol | CH3(4) | t | 0.93 | 0.89 | 0.83 | 0.88 | 0.91 | 0.89 |
| | CH3(1) | d | 1.19 | 1.09 | 1.02 | 1.08 | 1.13 | 1.16 |
| | CH2 | m | 1.42-1.54 | 1.33-1.47 | 1.25-1.40 | 1.33-1.42 | 1.36-1.52 | 1.43-1.52 |
| | OH | d | 1.40 | 3.33 | 4.29 | 2.47 | | |
| | CH | m | 3.68-3.79 | 3.56-3.66 | 3.44-3.54 | 3.54-3.62 | 3.59-3.67 | 3.71-3.80 |
| t-Butanol | CH3 | S | 1.28 | 1.18 | 1.11 | 1.16 | 1.40 | 1.24 |
| | OH | S | | | 4.19 | 2.18 | | |
| Ethanol | CH | t | 1.25 | 1.12 | 1.06 | 1.12 | 1.19 | 1.17 |
| CH2 | q | 3.72 | 3.57 | 3.44 | 3.54 | 3.60 | 3.65 |
| OH | S | 1.32 | 3.39 | 4.63 | 2.47 | N/O | N/O |
| Ethylene glycol | CH | S | 3.76 | 3.28 | 3.34 | 3.51 | 3.59 | 3.65 |
| Glycerol | CH2 | m | insoluble | 3.47-3.61 | 3.25-3.31 | 3.39-3.46 | 3.48-3.54 | 3.52-3.59 |
| | CH2 | m | | 3.47-3.61 | 3.33-3.39 | 3.46-3.53 | 3.55-3.61 | 3.62-3.68 |
| | CH | m | | 3.47-3.61 | 3.43 | 3.53-3.60 - | 3.62-3.68 | 3.75-3.82 |
| | OH(1) | t | | 3.47-3.61 | 4.37 | 2.69 | N/O | N/O |
| | OH(2) | d | | 3.64 | 4.44 | 2.93 | N/O | N/O |
| 1-Hexanol | CH3 | t | 0.86-0.93 | 0.88 | 0.86 | 0.89 | 0.87-0.94 | 0.88 |
| | CH2(3-5) | m | 1.24-1.44 | 1.24-1.39 | 1.19-1.32 | 1.22-1.38 | 1.26-1.40 | 1.24-1.39 |
| | CH2(2) | m | 1.52-1.61 | 1.45-1.55 | 1.36-1.44 | 1.43-1.51 | 1.48-1.57 | 1.50-1.59 |
| | CH2(1) | m | 3.64 | 3.37 | 3.35-3.40 | 3.44-3.50 | 3.53 | 3.60 |
| | OH | m | 1.24-1.44 | 3.49-3.56 | 4.31 | 2.43 | N/O | N/O |
| Isoamyl alcohol | CH3 | d | 0.92 | 0.89 | 0.85 | 0.89 | 0.91 | 0.90 |
| | CH2CH | m | 1.47 | 1.39 | 1.31 | 1.37 | 1.42 | 1.44 |
| | CH | m | 1.66-1.78 | 1.72 | 1.65 | 1.67 | 1.64-1.77 | 1.61-1.71 |
| | CH2OH | td | 3.68 | 3.53-3.59 | 3.41 | 3.51 | 3.58 | 3.64 |
| | OH | t | 1.26 | 3.32 | 4.27 | 2.40 | N/O | N/O |
| Isobutanol | CH3 | d | 0.92 | 0.87 | 0.82 | 0.86 | 0.90 | 0.88 |
| | CH | m | 1.77 | 1.68 | 1.60 | 1.66 | 1.70 | 1.70-1.80 |
| | CH2 | m | 3.41 | 3.26-3.34 | 3.11-3.19 | 3.25 | 3.30 | 3.38 |
| | OH | t | 1.31 | 3.45 | 4.39 | 2.52 | N/O | N/O |
| Methanol | CH3 | S | 3.49 | 3.31 | 3.16 | 3.28 | 3.34 | 3.34 |
| OH | S | 1.09 | 3.12 | 4.01 | 2.16 | N/O | N/O |
| 1-Octanol | CH3 | t | 0.88 | 0.88 | 0.86 | 0.89 | 0.90 | 0.83-0.90 |
| | CH2(3-7) | m | 1.22-1.39 | 1.23-1.39 | 1.19-1.32 | 1.22-1.36 | 1.23-1.40 | 1.23-1.38 |
| | CH2(2) | m | 1.57 | 1.46-1.53 | 1.36-1.44 | 1.42-1.51 | 1.48-1.56 | 1.51-1.59 |
| | CH2(1) | m | 3.60-3.68 | 3.48-3.55 | 3.35-3.40 | 3.43-3.50 | 3.53 | 3.60 |
| | OH | t | 1.22-1.39 | 3.37 | 4.31 | 2.45 | N/O | N/O |
| 1-Pentanol | CH3 | t | 0.91 | 0.89 | 0.86 | 0.90 | 0.92 | 0.89 |
| | CH2(3/4) | m | 1.29-1.40 | 1.27-1.37 | 1.21-1.33 | 1.25-1.38 | 1.28-1.40 | 1.26-1.39 |
| | CH2(2) | m | 1.52-1.62 | 1.45-1.55 | 1.37-1.45 | 1.43-1.52 | 1.48-1.57 | 1.50-1.62 |
| | CH2(1) | t | | 3.37 | 3.37 | 2.46 | 3.53 | 3.60 |
| | OH | t | 3.64 | 3.48-3.55 | 4.31 | 3.44-3.51 | N/O | N/O |
| 1,2-Propanediol | CH3 | d | 1.16 | 1.07 | 1.00 | 1.04 | 1.12 | 1.14 |
| | OH | t | 2.75-2.96 | 3.57 | 4.44 | 2.75 | N/O | N/O |
| | OH | d | 2.75-2.96 | 3.54 | 4.38 | 2.81 | N/O | N/O |
| | CH2 | m | 3.34-3.43 | 3.30-3.37 | 3.12-3.19 | 3.21-3.30 | 3.4 | 3.41-3.47 |
| | CH2 | m | 3.57-3.67 | 3.37-3.44 | 3.26 | 3.34-3.42 | 3.41 | 3.51-3.58 |
| | CH | m | 3.84-3.95 | 3.69-3.79 | 3.52-3.60 | 3.64-3.74 | 3.75 | 3.84-3.92 |
| 1,3-Propanediol | CH2(2) | quint | 1.83 | 1.7 | 1.56 | 1.66 | 1.74 | 1.8 |
| | CH2(1/3) | t | 2.11 | 3.54 | 4.3 | 2.73 | 3.65 | 3.96 |
| | OH | m | 3.81-3.91 | 3.62-3.70 | 3.39-3.51 | 3.55-3.65 | N/O | N/O |
| 1-Propanol | CH3 | t | 0.94 | 0.89 | 0.83 | 0.88 | 0.92 | 0.9 |
| | CH2(2) | m | 1.56 | 1.44-1.55 | 1.36-1.46 | 1.43-1.52 | 1.49-1.60 | 1.49-1.62 |
| | CH2(1) | m | 3.55-3.67 | 3.44-3.51 | 3.33-3.37 | 3.40-3.47 | 3.5 | 3.56 |
| | OH | t | 1.42 | 3.39 | 4.34 | 2.47 | N/O | N/O |
| 2-Propanol | CH3 | d | 1.21 | 1.1 | 1.04 | 1.09 | | 1.18 |
| | CH | m | 4.03 | 3.85-3.95 | 3.77 | 3.81-3.92 | 3.92 | 4.05 |
| OH | d | 1.38 | 3.37 | 4.34 | 2.51 | N/O | N/O |
Impurity Peaks of Alcohols in 13C NMR
| Solvent | | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| t-Amyl alcohol | CH3CH2 | 8.60 | 8.90 | 8.53 | 8.97 | 8.95 | 10.72 |
| (CH3)2 | 28.69 | 29.13 | 28.65 | 29.04 | 28.64 | 30.01 |
| CH2 | 36.38 | 37.06 | 35.84 | 37.08 | 37.12 | 38.09 |
| C | 71.20 | 70.16 | 68.76 | 70.85 | 71.63 | 74.93 |
| 1-Butanol | CH3 | 13.86 | 14.21 | 13.75 | 14.26 | 14.24 | 15.91 |
| CH2(3) | 18.90 | 19.73 | 18.54 | 19.81 | 20.03 | 21.22 |
| CH2(2) | 34.89 | 35.93 | 34.59 | 35.81 | 35.81 | 36.29 |
| CH2(1) | 62.76 | 62.13 | 60.27 | 62.35 | 62.69 | 64.41 |
| 2-Butanol | CH3CH2 | 9.96 | 10.41 | 9.96 | 10.46 | 10.40 | 12.03 |
| CH3CH | 22.94 | 23.50 | 22.98 | 23.38 | 22.95 | 24.20 |
| CH2 | 32.07 | 32.87 | 31.60 | 32.85 | 32.83 | 33.65 |
| CH | 69.52 | 68.92 | 67.03 | 69.32 | 70.00 | 72.24 |
| t-Butanol | CH3 | 31.25 | 30.72 | 30.38 | 30.68 | 30.91 | 30.29 |
| C | 69.15 | 68.13 | 66.88 | 68.74 | 69.40 | 70.36 |
| Ethanol | CH3 | 18.41 | 18.89 | 18.51 | 18.80 | 18.40 | 17.47 |
| CH2 | 58.28 | 57.72 | 56.07 | 57.96 | 58.26 | 58.05 |
| Ethylene glycol | CH2 | 63.79 | 64.26 | 62.76 | 64.22 | 64.30 | 63.17 |
| Glycerol | CH2 | insoluble | 64.57 | 62.97 | 64.37 | 64.47 | 65.35 |
| CH | | 73.37 | 72.37 | 73.29 | 73.91 | 74.92 |
| 1-Hexanol | CH3 | 14.03 | 14.32 | 13.84 | 14.39 | 14.40 | 16.17 |
| CH2(5) | 22.65 | 23.35 | 22.06 | 23.45 | 23.74 | 24.80 |
| CH2(4) | 25.44 | 26.37 | 25.08 | 26.38 | 26.67 | 27.58 |
| CH2(3) | 31.66 | 32.51 | 31.11 | 32.51 | 32.90 | 33.69 |
| CH2(2) | 32.79 | 33.77 | 32.42 | 33.65 | 33.67 | 34.11 |
| CH2(1) | 63.09 | 62.49 | 60.63 | 62.68 | 63.05 | 64.76 |
| Isoamyl alcohol | CH3 | 22.62 | 22.98 | 22.51 | 22.96 | 23.03 | 24.63 |
| CH | 24.72 | 25.42 | 24.13 | 25.55 | 25.86 | 26.87 |
| CH2(2) | 41.76 | 42.80 | 41.50 | 42.65 | 42.71 | 43.17 |
| CH2(1) | 61.37 | 60.70 | 58.86 | 60.93 | 61.27 | 63.03 |
| Isobutanol | CH3 | 18.86 | 19.37 | 19.01 | 19.32 | 19.40 | 21.05 |
| CH | 30.85 | 31.74 | 30.37 | 31.74 | 31.96 | 32.60 |
| CH2 | 69.81 | 69.44 | 67.64 | 69.52 | 69.95 | 71.50 |
| Methanol | CH3 | 50.41 | 49.77 | 48.59 | 49.90 | 49.86 | 49.50 |
| 1-Octanol | CH3 | 14.10 | 14.35 | 13.85 | 14.43 | 14.45 | insoluble |
| CH2(7) | 22.66 | 23.32 | 21.99 | 23.44 | 23.75 | |
| CH2(6) | 25.76 | 26.71 | 25.41 | 26.71 | 26.99 | |
| CH2(5) | 29.28 | 30.10 | 28.65 | 30.13 | 30.47 | |
| CH2(4) | 29.41 | 30.25 | 28.82 | 30.25 | 30.61 | |
| CH2(3) | 31.82 | 32.61 | 31.16 | 32.65 | 33.04 | |
| CH2(2) | 32.83 | 33.81 | 32.45 | 33.68 | 33.71 | |
| CH2(1) | 63.11 | 62.49 | 60.62 | 62.68 | 63.05 | |
| 1-Pentanol | CH3 | 14.04 | 14.37 | 13.91 | 14.43 | 14.42 | 16.16 |
| CH2(4) | 22.50 | 23.23 | 21.93 | 23.30 | 23.60 | 24.63 |
| CH2(3) | 27.93 | 28.90 | 27.64 | 28.91 | 29.21 | 30.17 |
| CH2(2) | 32.51 | 33.48 | 32.12 | 33.37 | 33.39 | 33.83 |
| CH2(1) | 63.07 | 62.47 | 60.61 | 62.65 | 63.02 | 64.73 |
| 1,2-Propanediol | CH3 | 18.79 | 19.76 | 19.87 | 19.53 | 19.56 | 20.82 |
| CH | 68.03 | 68.64 | 67.08 | 68.49 | 68.62 | 69.44 |
| CH2 | 68.34 | 68.66 | 67.14 | 68.75 | 69.25 | 70.77 |
| 1,3-Propanediol | CH2(2) | 34.08 | 36.40 | 35.70 | 36.09 | 36.32 | 36.62 |
| CH2(1/3) | 62.22 | 60.44 | 57.87 | 60.56 | 60.06 | 61.47 |
| 1-Propanol | CH3 | 10.15 | 10.66 | 10.33 | 10.68 | 10.62 | 12.42 |
| CH2(2) | 25.91 | 26.77 | 25.53 | 26.74 | 26.71 | 27.45 |
| CH2(1) | 64.69 | 64.19 | 62.37 | 64.36 | 64.73 | 66.43 |
| 2-Propanol | CH3 | 25.38 | 25.79 | 25.38 | 25.67 | 25.29 | 26.56 |
| CH | 64.44 | 63.72 | 61.91 | 64.15 | 64.78 | 67.11 |
Impurity Peaks of Aromatic Amines in 1H NMR
| Solvent | proton | mult | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Anisole | CH3 | s | 3.81 | 3.78 | 3.74 | 3.77 | 3.77 | 3.85 |
| CH(o/p) | m | 6.87-6.98 | 6.88-6.95 | 6.89-6.97 | 6.89-6.98 | 6.85-6.95 | 7.01-7.10 |
| CH(m) | m | 7.26-7.32 | 7.24-7.31 | 7.25-7.33 | 7.27-7.34 | 7.20-7.28 | 7.36-7.45 |
| 2,4,6-Collidine | CH3(p) | S | 2.26 | 2.23 | 2.21 | 2.23 | 2.28 | 2.25 |
| CH3(m) | S | 2.47 | 2.37 | 2.36 | 2.38 | 2.43 | 2.39 |
| CH | S | 6.78 | 6.82 | 6.85 | 6.83 | 6.91 | 6.91 |
| p-Cymene | CH3CH | d | 1.23 | 1.20 | 1.17 | 1.20 | 1.21 | insoluble |
| CH3Ar | S | 2.32 | 2.27 | 2.25 | 2.28 | 2.27 | |
| CH(CH3)2 | spt | 2.87 | 2.85 | 2.83 | 2.85 | 2.83 | |
| ArCH | m | 7.11 | 7.06-7.13 | 7.05-7.15 | 7.06-7.15 | 7.02-7.10 | |
| Pyridine | CH(2) | m | 8.62 | 8.58 | 8.58 | 8.57 | 8.53 | 8.52 |
| CH(3) | m | 7.29 | 7.35 | 7.39 | 7.33 | 7.44 | 7.45 |
| CH(4) | m | 7.68 | 7.76 | 7.79 | 7.73 | 7.85 | 7.87 |
| Toluene | CH3 | s | 2.36 | 2.32 | 2.30 | 2.33 | 2.32 | insoluble |
| CH(o/p) | m | 7.17 | 7.1-7.2 | 7.18 | 7.1-7.3 | 7.16 | |
| CH(m) | m | 7.25 | 7.1-7.2 | 7.25 | 7.1-7.3 | 7.16 | |
| p-Xylene | CH3 | S | 2.3 | 2.26 | 2.24 | 2.27 | 2.26 | 2.30 |
| CH | S | 7.06 | 7.04 | 7.05 | 7.06 | 7.02 | 7.18 |
Impurity Peaks of Aromatic Amines in 13C NMR
| Solvent | | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Anisole | CH3 | 55.13 | 55.34 | 54.80 | 55.78 | 55.55 | 58.12 |
| C(i) | 113.89 | 114.66 | 113.75 | 114.85 | 114.89 | 116.94 |
| CH(o) | 120.65 | 121.25 | 120.33 | 121.53 | 121.59 | 124.19 |
| CH(m) | 129.43 | 130.22 | 129.34 | 130.50 | 130.42 | 132.70 |
| CH(p) | 159.55 | 160.68 | 159.11 | 160.74 | 161.16 | 189.21 |
| 2,4,6-Collidine | CH3(p) | 20.78 | 20.65 | 20.16 | 20.82 | 20.83 | 22.84 |
| CH3(o) | 24.29 | 24.27 | 23.69 | 24.36 | 23.49 | 25.20 |
| CH | 121.18 | 121.51 | 120.75 | 121.83 | 122.84 | 124.62 |
| CCH3(p) | 147.44 | 147.93 | 146.84 | 148.59 | 150.47 | 152.95 |
| CCH3(o) | 157.39 | 158.04 | 156.63 | 158.35 | 158.26 | 159.70 |
| p-Cymene | CH3Ar | 20.96 | 20.94 | 20.47 | 21.00 | 21.04 | insoluble |
| (CH3)2CH | 24.11 | 24.39 | 23.89 | 24.42 | 24.56 | |
| CH(CH3)2 | 33.69 | 34.36 | 32.89 | 34.47 | 34.97 | |
| CH | 126.27 | 126.94 | 125.97 | 127.23 | 127.18 | |
| CH | 128.97 | 129.66 | 128.70 | 129.90 | 129.89 | |
| CCH | 135.14 | 135.64 | 134.44 | 136.16 | 136.15 | |
| CCH3 | 145.88 | 146.47 | 145.19 | 146.90 | 146.98 | |
| Pyridine | CH(3) | 123.75 | 124.57 | 123.84 | 127.76 | 125.53 | 125.12 |
| CH(4) | 135.96 | 136.56 | 136.05 | 136.89 | 138.35 | 138.27 |
| CH(2) | 149.9 | 150.67 | 149.58 | 150.76 | 150.07 | 149.18 |
| Toluene | CH3 | 21.46 | 21.46 | 20.99 | 21.50 | 21.50 | insoluble |
| CH(p) | 125.33 | 126.12 | 125.29 | 126.28 | 126.29 | |
| CH(m) | 128.26 | 129.03 | 128.18 | 129.23 | 129.20 | |
| CH(o) | 129.07 | 129.76 | 128.88 | 129.94 | 129.91 | |
| C(i) | 137.89 | 138.48 | 137.35 | 138.90 | 138.85 | |
| p-Xylene | CH3 | 20.95 | 20.94 | 20.47 | 21.02 | 21.03 | 22.79 |
| CH | 128.90 | 129.65 | 128.66 | 129.87 | 129.84 | 131.92 |
| C | 134.67 | 135.24 | 133.98 | 135.70 | 135.71 | 188.56 |
Impurity Peaks of Halogenated Hydrocarbons in 1H NMR
| Solvent | proton | mult | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Chloroform | CH | s | 7.26 | 8.02 | 8.32 | 7.58 | 7.99 | insoluble |
| 1.2-Dichloroethane | CH2 | s | 6.73 | 3.87 | 3.90 | 3.81 | 3.78 | insoluble |
| Dichloromethane | CH2 | s | 5.30 | 5.63 | 5.76 | 5.44 | 5.49 | insoluble |
Impurity Peaks of Halogenated Hydrocarbons in 13C NMR
| Solvent | | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Chloroform | CH | 77.36 | 79.19 | 79.16 | 79.17 | 79.44 | insoluble |
| 1.2-Dichloroethane | CH2 | 43.50 | 45.25 | 45.02 | 45.54 | 45.11 | insoluble |
| Dichloromethane | CH2 | 53.52 | 54.95 | 54.84 | 55.32 | 54.78 | insoluble |
Impurity Peaks of Esters in 1H NMR
| Solvent | proton | mult | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| n-Butyl acetate | CH3CH2 | t | 0.94 | 0.92 | 0.89 | 0.92 | 0.94 | 0.91 |
| CH2 | m | 1.34-1.43 | 1.32-1.43 | 1.27-1.37 | 1.31-1.42 | 1.33-1.45 | 1.31-1.43 |
| CH2 | m | 1.57-1.65 | 1.54-1.62 | 1.50-1.58 | 1.54-1.63 | 1.55-1.65 | 1.59-1.68 |
| CH3CO | S | 2.04 | 1.97 | 1.99 | 1.97 | 2.01 | 2.09 |
| CH2CO | t | 4.07 | 4.02 | 3.99 | 4.02 | 4.06 | 4.12 |
| t-Butyl acetate | CH3CO | s | 1.45 | 1.41 | 1.39 | 1.42 | 1.44 | 1.46 |
| (CH3)3C | s | 1.96 | 1.89 | 1.91 | 1.90 | 1.93 | 2.02 |
| Diethyl succinate | CH3 | t | 1.26 | 1.21 | 1.17 | 1.21 | 1.24 | 1.26 |
| CH2O | s | 2.62 | 2.57 | 2.53 | 2.54 | 2.59 | 2.69 |
| CH2CH2 | q | 4.15 | 4.09 | 4.05 | 4.09 | 4.12 | 4.18 |
| Ethyl acetate | CH3CH2 | t | 1.26 | 1.20 | 1.17 | 1.20 | 1.24 | 1.24 |
| CH3CO | s | 2.05 | 1.97 | 1.99 | 1.97 | 2.01 | 2.07 |
| CH2 | q | 4.12 | 4.05 | 4.03 | 4.06 | 4.09 | 4.14 |
| Ethyl lactate | CH3CH2 | t | 1.30 | 1.23 | 1.19 | 1.24 | 1.27 | 1.28 |
| CH3CH | d | 1.42 | 1.32 | 1.24 | 1.31 | 1.36 | 1.41 |
| OH | d | 2.81 | 4.07 | 5.33 | 3.28 | N/O | N/O |
| CH2 | m | 4.20-4.31 | 4.11-4.17 | 4.04-4.16 | 4.09-4.22 | 4.18 | 4.23 |
| CH | m | 4.20-4.31 | 4.17-4.24 | 4.04-4.16 | 4.09-4.22 | 4.21-4.25 | 4.39 |
| Ethyl propionate | CH3CH2CO | t | 1.14 | 1.07 | 1.02 | 1.07 | 1.10 | 1.10 |
| CH3CH2O | t | 1.26 | 1.20 | 1.18 | 1.20 | 1.24 | 1.26 |
| CH2CO | q | 2.32 | 2.28 | 2.29 | 2.28 | 2.31 | 2.39 |
| CH2O | q | 4.13 | 4.07 | 4.05 | 4.07 | 4.11 | 4.16 |
| Glycerol diacetate | CH3 | s | 2.09 | 2.01 | 2.02 | 2.01 | R | 2.12 |
| CH2 | s | 4.27 | 4.24 | 4.19 | 4.21 | | 4.34 |
| Glycerol triacetate | CH3 | s | 2.08 | 2.02 | 2.02 | 2.01 | R | 2.12 |
| CH3 | s | 2.09 | 2.03 | 2.03 | 2.02 | | 2.14 |
| CH2 | dd | 4.16 | 4.17 | 4.13 | 4.14 | | 4.31 |
| CH2 | dd | 4.3 | 4.29 | 4.22 | 4.22 | | 4.37 |
| CH | tt | 5.22-5.28 | 5.22 | 5.15 | 5.19 | | 5.32 |
| Isoamyl acetate | (CH3)2 | d | 0.92 | 0.91 | 0.88 | 0.91 | 0.93 | 0.91 |
| CH2CH | m | 1.52 | 1.50 | 1.46 | 1.49 | 1.52 | 1.55 |
| CH | m | 1.64-1.74 | 1.69 | 1.64 | 1.69 | 1.67 | 1.69 |
| CH3CO | s | 2.04 | 1.97 | 1.99 | 1.97 | 2.01 | 2.09 |
| CH2O | t | 4.09 | 4.06 | 4.02 | 4.05 | 4.09 | 4.15 |
| Isopropyl acetate | (CH3)2CH | d | 1.23 | 1.19 | 1.17 | 1.19 | 1.22 | 1.25 |
| CH3CO | s | 2.02 | 1.94 | 1.96 | 1.94 | 1.99 | 2.07 |
| CH | m | 4.99 | 4.91 | 4.86 | 4.91 | 4.95 | 4.98 |
| Methyl acetate | CH3CO | s | 2.05 | 1.98 | 1.92 | 1.99 | 2.02 | 2.09 |
| OCH3 | s | 3.67 | 3.59 | 3.61 | 3.60 | 3.64 | 3.68 |
| n-Propyl acetate | CH3CH2 | t | 0.94 | 0.92 | 0.88 | 0.92 | 0.94 | 0.92 |
| CH2CH3 | m | 1.65 | 1.61 | 1.57 | 1.61 | 1.64 | 1.65 |
| CH3CO | s | 2.05 | 1.98 | 2.00 | 1.98 | 2.02 | 2.09 |
| CH2CO | t | 4.02 | 3.97 | 3.95 | 3.97 | 4.01 | 4.06 |
| γ-Valerolactone | CH3 | d | 1.42 | 1.34 | 1.30 | 1.34 | R | 1.41 |
| CH2CH(Me) | m | 1.83 | 1.82 | 1.74 | 1.78 | | 1.91 |
| CH2CH(Me) | m | 2.36 | 2.33-2.41 | 2.23-2.32 | 2.26-2.37 | | 2.37-2.47 |
| CH2C=0 | m | 2.49-2.61 | 2.42-2.56 | 2.43-2.58 | 2.40-2.54 | | 2.58-2.73 |
| CH | m | 4.60-4.69 | 4.57-4.66 | 4.55-4.66 | 4.55-4.66 | | 4.83 |
| CH | m | 4.60-4.69 | 4.57-4.66 | 4.55-4.66 | 4.55-4.66 | | 4.83 |
Impurity Peaks of Esters in 13C NMR
| Solvent | | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| n-Butyl acetate | CH3CH2 | 13.71 | 13.95 | 13.44 | 14.04 | 14.05 | 15.78 |
| CH2 | 19.14 | 19.76 | 18.51 | 19.88 | 20.19 | 21.33 |
| CH3CO | 21.01 | 20.78 | 20.62 | 21.15 | 20.84 | 23.32 |
| CH2 | 30.67 | 31.48 | 30.07 | 31.51 | 31.84 | 32.70 |
| CH2 | 64.37 | 64.43 | 63.39 | 64.87 | 65.46 | 68.38 |
| CO | 171.25 | 170.95 | 170.30 | 171.78 | 173.09 | 177.72 |
| t-Butyl acetate | CH3CO | 22.54 | 22.32 | 22.10 | 22.67 | 22.41 | 24.90 |
| (CH3)3C | 28.09 | 28.21 | 27.65 | 28.30 | 28.33 | 30.06 |
| C | 80.16 | 80.06 | 79.37 | 80.59 | 81.54 | 85.33 |
| CO | 170.56 | 170.39 | 169.62 | 171.16 | 172.56 | 176.88 |
| Diethyl succinate | CH3 | 14.19 | 14.49 | 13.96 | 14.57 | 14.51 | 16.14 |
| CH2CH2 | 29.22 | 29.68 | 28.53 | 29.88 | 30.03 | 31.96 |
| CH2O | 60.68 | 60.80 | 59.89 | 61.29 | 61.75 | 64.80 |
| CO | 172.33 | 172.65 | 171.78 | 173.28 | 174.17 | 178.09 |
| Ethyl acetate | CH3 | 14.19 | 14.50 | 14.40 | 14.54 | 14.49 | 13.92 |
| CH3CO | 21.04 | 20.83 | 20.68 | 21.16 | 20.88 | 21.15 |
| CH2 | 60.49 | 60.56 | 59.74 | 60.98 | 61.50 | 62.32 |
| CO | 171.36 | 170.96 | 170.31 | 171.68 | 172.89 | 175.26 |
| Ethyl lactate | CH3CH2 | 14.19 | 14.48 | 14.01 | 14.55 | 14.53 | 16.14 |
| CH3CH | 20.42 | 20.78 | 20.28 | 20.80 | 20.59 | 22.01 |
| CH2 | 61.69 | 61.16 | 59.85 | 61.78 | 62.00 | 65.13 |
| CH | 66.76 | 67.42 | 65.82 | 67.61 | 67.91 | 69.61 |
| CO | 175.75 | 175.57 | 174.45 | 176.01 | 176.43 | 179.43 |
| Ethyl propionate | CH3CH2CO | 9.14 | 9.38 | 8.89 | 9.49 | 9.46 | 11.22 |
| CH3CH2O | 14.26 | 14.54 | 14.02 | 14.62 | 14.54 | 16.17 |
| CH2CO | 27.64 | 27.82 | 26.71 | 28.12 | 28.38 | 30.32 |
| CH2O | 60.24 | 60.43 | 59.57 | 60.90 | 61.44 | 64.45 |
| CO | 174.53 | 174.29 | 173.49 | 175.10 | 176.30 | 180.91 |
| Glycerol diacetate | CH3 | 20.81 | 20.65 | 20.50 | 21.01 | R | 23.10 |
| CH2 | 62.19 | 62.81 | 61.81 | 63.06 | | 65.68 |
| CO | 170.78 | 170.87 | 170.14 | 171.56 | | 176.98 |
| Glycerol triacetat | CH3CO | 20.69 | 20.55 | 20.38 | 20.90 | R | 22.96 |
| CH3CO | 20.89 | 20.78 | 20.57 | 21.11 | | 23.18 |
| CH2 | 62.27 | 62.85 | 61.82 | 63.07 | | 65.58 |
| CH | 69.08 | 69.96 | 68.73 | 70.00 | | 72.60 |
| CO | 170.12 | 170.43 | 169.68 | 171.07 | | 176.12 |
| CO | 170.51 | 170.70 | 169.98 | 171.40 | | 176.67 |
| Isoamyl acetate | CH3CH | 21.03 | 20.80 | 20.64 | 21.17 | 20.86 | 23.34 |
| (CH3)2 | 22.46 | 22.70 | 22.19 | 22.75 | 22.82 | 24.49 |
| CH | 25.08 | 25.75 | 24.41 | 25.89 | 26.27 | 27.24 |
| CH2CH | 37.34 | 38.16 | 36.77 | 38.17 | 38.53 | 39.36 |
| CH3O | 63.16 | 63.19 | 62.14 | 63.64 | 64.20 | 67.20 |
| C=O | 171.23 | 170.93 | 170.27 | 171.75 | 173.05 | N/O |
| Isopropyl acetate | CH3CO | 21.44 | 21.21 | 21.06 | 21.57 | 21.25 | insoluble |
| (CH3)2CH | 21.84 | 22.00 | 21.56 | 22.07 | 22.00 | |
| CH | 67.64 | 67.75 | 66.93 | 68.26 | 69.07 | |
| CO | 170.66 | 170.41 | 169.78 | 171.21 | 172.54 | |
| Methyl acetate | CH3CO | 20.67 | 20.47 | 20.45 | 20.84 | 20.48 | 20.55 |
| CH3O | 51.58 | 51.54 | 51.21 | 52.02 | 52.06 | 52.59 |
| CO | 171.51 | 171.34 | 170.80 | 172.16 | 173.36 | 175.54 |
| n-Propyl acetate | CH3CH2 | 10.37 | 10.59 | 10.20 | 10.65 | 10.66 | 8.09 |
| CH2O | 21.00 | 22.69 | 20.66 | 22.79 | 20.81 | 19.00 |
| CH3CO | 21.97 | 20.75 | 21.46 | 21.13 | 23.04 | 19.83 |
| CH2CH3 | 66.10 | 66.20 | 65.23 | 66.60 | 67.23 | 65.82 |
| CO | 171.26 | 170.96 | 170.37 | 171.78 | 173.10 | 173.44 |
| γ-Valerolactone | CH3 | 21.09 | 21.21 | 20.64 | 21.23 | R | 22.80 |
| CH2C=O | 29.09 | 29.37 | 28.50 | 29.69 | | 31.75 |
| CH2CH(Me) | 29.73 | 29.69 | 28.98 | 30.28 | | 31.97 |
| CH | 77.24 | 77.46 | 76.62 | 78.18 | | 82.98 |
| CO | 177.19 | 177.21 | 177.02 | 177.35 | | 185.24 |
Impurity Peaks of Ketones in 1H NMR
| Solvent | proton | mult | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Acetone | CH3 | s | 2.17 | 2.09 | 2.09 | 2.08 | 2.15 | 2.22 |
| Cyclohexanone | CH2 (4) | m | 1.69-1.76 | 1.69-1.75 | 1.61-1.68 | 1.66-1.73 | R | 1.69-1.76 |
| CH2 (3) | m | 1.83-1.90 | 1.78-1.85 | 1.73-1.79 | 1.78-1.85 | | 1.83-1.91 |
| CH2CO | t | 2.34 | 2.27 | 2.25 | 2.27 | | 2.39 |
| Methyl ethyl ketone | CH3CH2 | t | 1.06 | 0.96 | 0.91 | 0.96 | 1.01 | 1.26 |
| CH3CO | s | 2.14 | 2.07 | 2.07 | 2.06 | 2.12 | 2.19 |
| CH2CH3 | q | 2.46 | 2.45 | 2.43 | 2.43 | 2.50 | 3.18 |
| Methyl isobutyl ketone | (CH3)2CH | d | 0.92 | 0.88 | 0.85 | 0.88 | 0.85 | 0.90 |
| CH | m | 2.13 | 2.02-2.11 | 2.00 | 2.02-2.08 | 2.00 | 2.08 |
| CH3CO | s | 2.12 | 2.06 | 2.05 | 2.05 | 2.03 | 2.21 |
| CH2 | d | 2.30 | 2.31 | 2.28 | 2.29 | 2.28 | 2.43 |
Impurity Peaks of Ketones in 13C NMR
| Solvent | | CDCl3 | (CD3)2CO | (CD3)2SO | CD3CN | CD3OD | D2O |
|---|
| Acetone | CH3 | 30.92 | 30.60 | 30.56 | 30.91 | 30.67 | 30.89 |
| CO | 207.07 | 205.87 | 206.31 | 207.43 | 209.67 | 215.94 |
| Cyclohexanone | CH2(4) | 25.02 | 25.62 | 24.22 | 25.67 | R | 26.98 |
| CH2(3) | 27.03 | 27.71 | 26.35 | 27.86 | | 29.71 |
| CH2(2) | 42.00 | 42.27 | 41.23 | 42.50 | | 44.24 |
| CO | 212.12 | 210.27 | 210.67 | 212.11 | | 223.50 |
| Methyl ethyl ketone | CH3CH2 | 7.86 | 8.03 | 7.61 | 8.14 | 8.09 | 7.87 |
| CH3CO | 29.49 | 29.30 | 29.26 | 29.60 | 29.39 | 29.49 |
| CH2CH3 | 36.89 | 36.75 | 35.83 | 37.09 | 37.34 | 37.27 |
| CO | 209.56 | 208.30 | 208.72 | 209.88 | 212.16 | 218.43 |
| Methyl isobutyl ketone | (CH3)2 | 22.53 | 22.72 | 22.28 | 22.76 | 22.80 | 19.62 |
| CH | 24.63 | 25.03 | 23.85 | 25.29 | 25.68 | 22.52 |
| CH3CO | 30.34 | 30.15 | 30.03 | 30.44 | 30.26 | 27.62 |
| CH2 | 52.80 | 52.78 | 51.76 | 53.04 | 53.48 | 50.36 |
| CO | 208.97 | 207.71 | 208.16 | 209.44 | 211.81 | 215.72 |
Reference
- Hugo E. Gottlieb, et al. J. Org. Chem. 1997, 62, 21, 7512-7515.
Please kindly note that our products and services are for research use only.
