NMR impurities in C₆D₆
Common impurity peaks observed in C₆D₆ (solvent residual ¹H: 7.16 (s); ¹³C: 128.06). Full solvent residual table: NMR solvent residual peaks.
Trace solvents, drying agents, and workup residues often appear as extra signals beside your compound. The tables below list typical ¹H chemical shifts (δ, ppm) reported for common impurities in each deuterated solvent. Values are taken from the Gottlieb (1997) and Fulmer (2010) compilations (DOI 10.1021/jo971176v, 10.1021/om100106e). Shifts drift slightly with temperature, concentration, and water content—compare nearby runs on the same instrument when assigning peaks.
To reduce impurity signals: use fresh solvent, avoid silicone grease near the NMR tube, dry glassware, and remove volatile solvents (EtOAc, DCM, ether, THF) on a rotary evaporator before dissolving the sample. Residual water appears at solvent-dependent chemical shifts; see the water-in-solvents table on the solvent residual peaks page.
| Impurity | ¹H peaks (ppm) |
|---|---|
| Solvent residual | 7.16 |
| H₂O / HOD | 0.40 |
| CH₂Cl₂ | 4.27 |
| CHCl₃ | 6.15 |
| MeOH | 3.07 |
| EtOH | 3.34 / 0.96 |
| acetone | 1.55 |
| MeCN | 0.58 |
| EtOAc | 3.89 / 1.65 / 0.92 |
| Et₂O | 3.26 / 1.11 |
| THF | 3.57 / 1.40 |
| DMF | 7.63 / 2.36 / 1.87 |
| DMSO | 1.68 |
| acetic acid | 1.55 |
| n-hexane / grease | 1.24 / 0.89 |
| silicone grease | 0.29 |
| TMS | 0.00 |
Références et sources
- NMRShiftDB2 — open experimental NMR chemical shift database.
- Steinbeck, C.; Kuhn, S. NMRShiftDB — nmrshiftdb.nmr.uni-koeln.de
- Gottlieb, H. E.; Kotlyar, V.; Nudelman, A. NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities. J. Org. Chem. 1997, 62, 7512–7515.
- Fulmer, G. R. et al. NMR Chemical Shifts of Trace Impurities. Organometallics 2010, 29, 2176–2179.
- PubChem — compound identifiers and structure depictions (NIH/NCBI).
- Related tools: nmrdb.org (community NMR prediction reference).