M-tolualdehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01131 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 | |
| Note 1 | no qm | |
| Note 2 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| m-tolualdehyde | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 10 | 11 | 12 | 14 | 13 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|
| 10 | 2.437 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 2.437 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 2.437 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.445 | 7.202 | 0 | 2.344 | 0 |
| 13 | 0 | 0 | 0 | 0 | 7.424 | 7.749 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 7.682 | 1.635 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 7.693 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.989 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.4365 | 1.0 | standard |
| 7.40769 | 0.0457732 | standard |
| 7.42184 | 0.142965 | standard |
| 7.43697 | 0.237642 | standard |
| 7.45239 | 0.0535158 | standard |
| 7.45544 | 0.053324 | standard |
| 7.67627 | 0.143453 | standard |
| 7.69033 | 0.313422 | standard |
| 9.98875 | 0.333347 | standard |
| -0.991325 | 1.0125e-05 | standard |
| 2.4365 | 1.0 | standard |
| 7.47906 | 0.411919 | standard |
| 7.65495 | 0.302707 | standard |
| 7.69571 | 0.300211 | standard |
| 9.98875 | 0.333417 | standard |
| -0.959685 | 4.125e-06 | standard |
| 2.4365 | 1.0 | standard |
| 7.26098 | 0.0172611 | standard |
| 7.46394 | 0.360004 | standard |
| 7.55903 | 0.0985901 | standard |
| 7.69546 | 0.307335 | standard |
| 9.98875 | 0.333374 | standard |
| -0.918423 | 2.125e-06 | standard |
| 2.4365 | 1.0 | standard |
| 7.30214 | 0.0185201 | standard |
| 7.45692 | 0.347582 | standard |
| 7.58998 | 0.0560082 | standard |
| 7.69421 | 0.305467 | standard |
| 9.98875 | 0.333365 | standard |
| -0.954031 | 2.125e-06 | standard |
| 2.4365 | 1.0 | standard |
| 7.31603 | 0.0191091 | standard |
| 7.39696 | 0.144201 | standard |
| 7.45445 | 0.343584 | standard |
| 7.5997 | 0.0494041 | standard |
| 7.69408 | 0.302835 | standard |
| 9.98875 | 0.333368 | standard |
| -0.989441 | 2.125e-06 | standard |
| 2.4365 | 1.0 | standard |
| 7.32733 | 0.0196933 | standard |
| 7.39949 | 0.144796 | standard |
| 7.45251 | 0.341728 | standard |
| 7.60689 | 0.045157 | standard |
| 7.69415 | 0.301249 | standard |
| 9.98875 | 0.333236 | standard |
| 2.4365 | 1.0 | standard |
| 7.3782 | 0.0268174 | standard |
| 7.41411 | 0.13334 | standard |
| 7.44365 | 0.338404 | standard |
| 7.63977 | 0.0276785 | standard |
| 7.69397 | 0.305103 | standard |
| 9.98875 | 0.33335 | standard |
| 2.4365 | 1.0 | standard |
| 7.39492 | 0.032938 | standard |
| 7.41916 | 0.127891 | standard |
| 7.44051 | 0.342015 | standard |
| 7.65056 | 0.0180741 | standard |
| 7.67321 | 0.148606 | standard |
| 7.6937 | 0.325001 | standard |
| 9.98875 | 0.333376 | standard |
| 2.4365 | 1.0 | standard |
| 7.40317 | 0.0393241 | standard |
| 7.42099 | 0.135534 | standard |
| 7.43833 | 0.302136 | standard |
| 7.45374 | 0.049424 | standard |
| 7.45783 | 0.0462951 | standard |
| 7.65381 | 0.010998 | standard |
| 7.67498 | 0.146964 | standard |
| 7.69245 | 0.327316 | standard |
| 9.98875 | 0.33335 | standard |
| 2.4365 | 1.0 | standard |
| 7.40769 | 0.0457772 | standard |
| 7.42184 | 0.142965 | standard |
| 7.43697 | 0.23758 | standard |
| 7.45239 | 0.0535088 | standard |
| 7.45544 | 0.0533241 | standard |
| 7.67627 | 0.143429 | standard |
| 7.69033 | 0.313357 | standard |
| 9.98875 | 0.333347 | standard |
| 2.4365 | 1.0 | standard |
| 7.41058 | 0.0512646 | standard |
| 7.42243 | 0.149226 | standard |
| 7.4344 | 0.166802 | standard |
| 7.43944 | 0.179809 | standard |
| 7.4422 | 0.169993 | standard |
| 7.45118 | 0.0595899 | standard |
| 7.45403 | 0.0591595 | standard |
| 7.67721 | 0.138755 | standard |
| 7.6898 | 0.28946 | standard |
| 7.69247 | 0.235094 | standard |
| 9.98875 | 0.333328 | standard |
| 2.4365 | 1.0 | standard |
| 7.41262 | 0.0550888 | standard |
| 7.42282 | 0.153879 | standard |
| 7.43319 | 0.146506 | standard |
| 7.43996 | 0.161075 | standard |
| 7.44265 | 0.157058 | standard |
| 7.45017 | 0.0653281 | standard |
| 7.45271 | 0.0643295 | standard |
| 7.67785 | 0.136523 | standard |
| 7.6898 | 0.232125 | standard |
| 7.69288 | 0.218763 | standard |
| 9.98875 | 0.333333 | standard |
| 2.4365 | 1.0 | standard |
| 7.4134 | 0.0571768 | standard |
| 7.42303 | 0.155504 | standard |
| 7.43268 | 0.141898 | standard |
| 7.44019 | 0.156049 | standard |
| 7.44273 | 0.153731 | standard |
| 7.44972 | 0.0673464 | standard |
| 7.45221 | 0.0667782 | standard |
| 7.67811 | 0.136779 | standard |
| 7.69029 | 0.205796 | standard |
| 7.69293 | 0.215784 | standard |
| 9.98875 | 0.333332 | standard |
| 2.4365 | 1.0 | standard |
| 7.4141 | 0.0586415 | standard |
| 7.42315 | 0.156741 | standard |
| 7.43228 | 0.13686 | standard |
| 7.44045 | 0.153677 | standard |
| 7.44285 | 0.15035 | standard |
| 7.44938 | 0.0696511 | standard |
| 7.45174 | 0.0685408 | standard |
| 7.67832 | 0.134681 | standard |
| 7.68795 | 0.172305 | standard |
| 7.69058 | 0.189641 | standard |
| 7.69295 | 0.211316 | standard |
| 9.98875 | 0.333331 | standard |
| 2.4365 | 1.0 | standard |
| 7.41528 | 0.0617509 | standard |
| 7.42333 | 0.158935 | standard |
| 7.43153 | 0.129418 | standard |
| 7.44087 | 0.147219 | standard |
| 7.44303 | 0.145568 | standard |
| 7.44877 | 0.0731907 | standard |
| 7.45103 | 0.0716745 | standard |
| 7.67869 | 0.133248 | standard |
| 7.68723 | 0.1522 | standard |
| 7.69105 | 0.176188 | standard |
| 7.69287 | 0.207533 | standard |
| 9.98875 | 0.333256 | standard |
| 2.4365 | 1.0 | standard |
| 7.41583 | 0.063104 | standard |
| 7.42343 | 0.159777 | standard |
| 7.43118 | 0.127156 | standard |
| 7.44107 | 0.145062 | standard |
| 7.44309 | 0.14471 | standard |
| 7.44852 | 0.0754439 | standard |
| 7.45064 | 0.0733481 | standard |
| 7.67891 | 0.131452 | standard |
| 7.68687 | 0.147632 | standard |
| 7.69284 | 0.207102 | standard |
| 9.98875 | 0.333377 | standard |
| 2.4365 | 1.0 | standard |
| 7.41622 | 0.0639973 | standard |
| 7.42353 | 0.160327 | standard |
| 7.43088 | 0.124764 | standard |
| 7.44119 | 0.142225 | standard |
| 7.44321 | 0.141414 | standard |
| 7.44832 | 0.0767526 | standard |
| 7.45035 | 0.0745157 | standard |
| 7.67909 | 0.130572 | standard |
| 7.68667 | 0.141766 | standard |
| 7.69285 | 0.205891 | standard |
| 9.98875 | 0.333372 | standard |
| 2.4365 | 1.0 | standard |
| 7.41701 | 0.0662622 | standard |
| 7.42365 | 0.160978 | standard |
| 7.43038 | 0.120105 | standard |
| 7.44147 | 0.138184 | standard |
| 7.44332 | 0.138025 | standard |
| 7.44797 | 0.0795977 | standard |
| 7.44984 | 0.0771893 | standard |
| 7.67935 | 0.130514 | standard |
| 7.68626 | 0.137445 | standard |
| 7.69284 | 0.207705 | standard |
| 9.98875 | 0.333363 | standard |
| 2.4365 | 1.0 | standard |
| 7.41815 | 0.06945 | standard |
| 7.4238 | 0.162148 | standard |
| 7.42949 | 0.113993 | standard |
| 7.44199 | 0.132668 | standard |
| 7.44359 | 0.133368 | standard |
| 7.44751 | 0.0837976 | standard |
| 7.44912 | 0.0810992 | standard |
| 7.67978 | 0.126094 | standard |
| 7.68566 | 0.131464 | standard |
| 7.69281 | 0.202948 | standard |
| 9.98875 | 0.333352 | standard |