NMR spectroscopy is an indispensable tool in the field of chemistry, offering insights into molecular structure, dynamics, and interactions. Solvents play a critical role in NMR experiments, as they not only dissolve the sample but also influence the chemical shift and relaxation behavior of the observed signals. Consequently, accurate selection and characterization of solvents are crucial for the interpretation and comparison of NMR spectra.
The NMR solvent data chart serves as a comprehensive resource, integrating key information about the coupling values, chemical shifts, melting and boiling points, molecular weight, density, and CAS No., etc.
NMR solvent reference data
| NMR Solvents | CAS No. | Mol.
wt | Density
(20°C) | MP
(°C) | BP
(°C) | Dielectric Constant | 1H Chemical Shift
(ppm from TMS)
(multiplicity) | JCD(Hz) | 13C Chemical Shift
(ppm from TMS)
(multiplicity) | JCD(Hz) | 1H Chemical Shift
of HOD
(ppm from TMS) |
|---|
| Acetic Acid-d4 | 1186-52-3 | 64.08 | 1.12 | 16.7 | 118 | 6.1 | 11.65 (1)
2.04 (5) | 2.2 | 178.99 (1)
20.0 (7) | 20 | 11.5 |
| Acetone-d6 | 666-52-4 | 64.12 | 0.87 | -94 | 56.5 | 20.7 | 2.05 (5) | 2.2 | 206.68 (1)
29.92 (7) | 0.9
19.4 | 2.8 |
| Acetonitrile-d3 | 2206-26-0 | 44.07 | 0.84 | -45 | 81.6 | 37.5 | 1.94 (5) | 2.5 | 118.69 (1)
1.39 (7) | 21 | 2.1 |
| Benzene-d6 | 1076-43-3 | 84.15 | 0.95 | 5.5 | 80.1 | 2.3 | 7.16 (1) | | 128.39 (3) | 24.3 | 0.4 |
| Chloroform-d | 865-49-6 | 120.38 | 1.50 | -63.5 | 61-62 | 4.8 | 7.24 (1) | | 77.23 (3) | 32.0 | 1.5 |
| Cyclohexane-d12 | 1735-17-7 | 96.24 | 0.89 | 6.47 | 80.7 | 2.0 | 1.38 (1) | | 26.43 (5) | 19 | 0.8 |
| Deuterium Oxide | 7789-20-0 | 20.03 | 1.11 | 3.81 | 101.42 | 78.5 | 4.80 (DSS)
4.81 (TSP) | | | | 4.8 |
| N, N-Dimethyl-formamide-d7 | 4472-41-7 | 80.14 | 1.03 | -61 | 153 | 36.7 | 8.03 (1) | | 163.15 (3) | 29.4 | 3.5 |
| | | | | 2.92 (5) | 1.9 | 34.89 (7) | 21.0 | |
| | | | | 2.75 (5) | 1.9 | 29.76 (7) | 21.1 | |
| Dimethyl Sulfoxide-d6 | 2206-27-1 | 84.17 | 1.19 | 18.45 | 189 | 46.7 | 2.50 (5) | 1.9 | 39.51 (7) | 21.0 | 3.3 |
| 1,4-Dioxane-d8 | 17647-74-4 | 96.16 | 1.13 | 11.8 | 101.1 | 2.2 | 3.53 (m) | | 66.66 (5) | 21.9 | 2.4 |
| Ethanol-d6 | 1516-08-1 | 52.11 | 0.89 | -114.1 | 78.5 | 24.5 | 5.19 (1) | | | | 5.3 |
| | | | | 3.56 (1) | | 56.96 (5) | 22 | |
| | | | | 1.11 (m) | | 17.31 (7) | 19 | |
| Methanol-d4 | 811-98-3 | 36.07 | 0.89 | -97.8 | 64.7 | 32.7 | 4.78 (1) | | | | 4.9 |
| | | | | 3.31 (5) | 1.7 | 49.15 (7) | 21.4 | |
| Methylene Chloride-d2 | 1665-00-5 | 86.95 | 1.35 | -95 | 39.75 | 8.9 | 5.32 (3) | 1.1 | 54.00 (5) | 27.2 | 1.5 |
| Pyridine-d5 | 7291-22-7 | 84.13 | 1.05 | -42 | 115-116 | 12.4 | 8.74 (1) | | 150.35 (3) | 27.5 | 5 |
| | | | | 7.58 (1) | | 135.91 (3) | 24.5 | |
| | | | | 7.22 (1) | | 123.87 (3) | 25 | |
| 1,1,2,2-Tetrachloroethane-d2 | 33685-54-0 | 169.86 | 1.62 | -44 | 147 | 8.20 | 6.0 | | 73.78 (3) | | |
| Tetrahydrofuran-d8 | 1693-74-9 | 80.16 | 0.99 | -108.5 | 66 | 7.6 | 3.58 (1) | | 67.57 (5) | 22.2 | 2.4-2.5 |
| | | | | 1.73 (1) | | 25.37 (5) | 20.2 | |
| Toluene-d8 | 2037-26-5 | 100.19 | 0.94 | -95 | 110.6 | 2.4 | | | 137.86 (1) | | 0.4 |
| | | | | 7.09 (m) | | 129.24 (3) | 23 | |
| | | | | 7.00 (1) | | 128.33 (3) | 24 | |
| | | | | 6.98 (5) | | 125.49 (3) | 24 | |
| | | | | 2.09 (5) | 2.3 | 20.4 (7) | 19 | |
| Trifluoroacetic Acid-d | 599-00-8 | 115.03 | 1.41 | -15.4 | 72.4 | | 11.50 (1) | | 164.2 (4) | | 11.5 |
| | | | | | | 116.6 (4) | | |
| Trifluoroethanol-d3 | 77253-67-9 | 103.06 | 1.41 | -43.3 | 75 | | 5.02 (1) | | 126.3 (4) | | 5 |
| | | | | 3.88 (4x3) | 2(9) | 61.5 (4x5) | 22 | |
Notes:
- The NMR solvents used to acquire these spectra contained a maximum of 0.05% and 1.0% TMS (v/v), respectively.
- Since deuterium has spin 1, coupling with deuterium produces a triplet with an intensity ratio of 1:1:1.
- "m" indicates a broad peak with some fine structure.
- Chemical shifts may depend on solvent, concentration and temperature.
- With the exception of D2O, melting and boiling points are those of the corresponding unlabeled compounds. These temperature limits can be used as a guide for determining the useful liquid range of a solvent.
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