P-tolualdehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01713 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 | |
| Note 1 | 15,16?13,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| p-tolualdehyde | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 10 | 11 | 12 | 15 | 13 | 14 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|
| 10 | 2.483 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 2.483 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 2.483 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.373 | 7.5 | 0 | 1.545 | 0 |
| 13 | 0 | 0 | 0 | 0 | 7.819 | 1.545 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 7.819 | 7.5 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 7.373 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.006 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.48312 | 1.0 | standard |
| 7.36594 | 0.278855 | standard |
| 7.38077 | 0.286206 | standard |
| 7.81178 | 0.286236 | standard |
| 7.82661 | 0.278991 | standard |
| 10.0061 | 0.333178 | standard |
| -0.977935 | 7.125e-06 | standard |
| 2.48312 | 1.0 | standard |
| 7.2607 | 0.176757 | standard |
| 7.44872 | 0.390812 | standard |
| 7.74383 | 0.390819 | standard |
| 7.93184 | 0.176771 | standard |
| 10.0061 | 0.333392 | standard |
| -0.952345 | 3.125e-06 | standard |
| 2.48312 | 1.0 | standard |
| 7.30271 | 0.209124 | standard |
| 7.42724 | 0.354179 | standard |
| 7.76531 | 0.354227 | standard |
| 7.88984 | 0.209231 | standard |
| 10.0061 | 0.333358 | standard |
| -0.963454 | 2.125e-06 | standard |
| 2.48312 | 1.0 | standard |
| 7.32208 | 0.226883 | standard |
| 7.41523 | 0.337106 | standard |
| 7.77732 | 0.337112 | standard |
| 7.87047 | 0.226855 | standard |
| 10.0061 | 0.333347 | standard |
| -0.8359 | 1.125e-06 | standard |
| 2.48312 | 1.0 | standard |
| 7.32831 | 0.232915 | standard |
| 7.41107 | 0.331115 | standard |
| 7.78149 | 0.331116 | standard |
| 7.86425 | 0.232918 | standard |
| 10.0061 | 0.333343 | standard |
| -0.862482 | 1.125e-06 | standard |
| 2.48312 | 1.0 | standard |
| 7.33315 | 0.237776 | standard |
| 7.40769 | 0.326473 | standard |
| 7.78497 | 0.326667 | standard |
| 7.8594 | 0.23779 | standard |
| 10.0061 | 0.333341 | standard |
| 2.48312 | 1.0 | standard |
| 7.35415 | 0.259545 | standard |
| 7.39128 | 0.305543 | standard |
| 7.80127 | 0.305064 | standard |
| 7.83841 | 0.259554 | standard |
| 10.0061 | 0.333339 | standard |
| 2.48312 | 1.0 | standard |
| 7.3608 | 0.268154 | standard |
| 7.38559 | 0.296843 | standard |
| 7.80703 | 0.297314 | standard |
| 7.83182 | 0.267851 | standard |
| 10.0061 | 0.333322 | standard |
| 2.48312 | 1.0 | standard |
| 7.36408 | 0.274106 | standard |
| 7.38265 | 0.290799 | standard |
| 7.80998 | 0.291169 | standard |
| 7.82858 | 0.273374 | standard |
| 10.0061 | 0.333409 | standard |
| 2.48312 | 1.0 | standard |
| 7.36594 | 0.278946 | standard |
| 7.38077 | 0.286198 | standard |
| 7.81178 | 0.286198 | standard |
| 7.82661 | 0.278946 | standard |
| 10.0061 | 0.33318 | standard |
| 2.48312 | 1.0 | standard |
| 7.36722 | 0.281132 | standard |
| 7.3796 | 0.283687 | standard |
| 7.81296 | 0.283687 | standard |
| 7.82534 | 0.281132 | standard |
| 10.0061 | 0.333345 | standard |
| 2.48312 | 1.0 | standard |
| 7.3681 | 0.281871 | standard |
| 7.37871 | 0.2846 | standard |
| 7.81384 | 0.282978 | standard |
| 7.82445 | 0.281899 | standard |
| 10.0061 | 0.333352 | standard |
| 2.48312 | 1.0 | standard |
| 7.36849 | 0.281373 | standard |
| 7.37842 | 0.28266 | standard |
| 7.81414 | 0.28266 | standard |
| 7.82406 | 0.281373 | standard |
| 10.0061 | 0.33335 | standard |
| 2.48312 | 1.0 | standard |
| 7.36879 | 0.281408 | standard |
| 7.37812 | 0.282626 | standard |
| 7.81443 | 0.282626 | standard |
| 7.82377 | 0.281408 | standard |
| 10.0061 | 0.333336 | standard |
| 2.48312 | 1.0 | standard |
| 7.36938 | 0.282204 | standard |
| 7.37763 | 0.282801 | standard |
| 7.81492 | 0.282764 | standard |
| 7.82317 | 0.284317 | standard |
| 10.0061 | 0.333339 | standard |
| 2.48312 | 1.0 | standard |
| 7.36958 | 0.282736 | standard |
| 7.37744 | 0.28122 | standard |
| 7.81522 | 0.282978 | standard |
| 7.82298 | 0.282835 | standard |
| 10.0061 | 0.333336 | standard |
| 2.48312 | 1.0 | standard |
| 7.36977 | 0.283516 | standard |
| 7.37724 | 0.281777 | standard |
| 7.81542 | 0.283722 | standard |
| 7.82278 | 0.283621 | standard |
| 10.0061 | 0.333313 | standard |
| 2.48312 | 1.0 | standard |
| 7.37006 | 0.280985 | standard |
| 7.37684 | 0.28355 | standard |
| 7.81571 | 0.28355 | standard |
| 7.82249 | 0.280985 | standard |
| 10.0061 | 0.333336 | standard |
| 2.48312 | 1.0 | standard |
| 7.37066 | 0.28421 | standard |
| 7.37636 | 0.281728 | standard |
| 7.8162 | 0.281728 | standard |
| 7.82189 | 0.28421 | standard |
| 10.0061 | 0.33333 | standard |