4-Methylbenzyl-alcohol
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01895 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 | |
| Note 1 | 13,14?15,16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-methylbenzyl alcohol | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 10 | 11 | 12 | 13 | 15 | 16 | 14 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|---|
| 10 | 2.346 | -14.9 | -14.9 | 1.0 | 0 | 0 | 1.0 | 0 | 0 |
| 11 | 0 | 2.346 | -14.9 | 1.0 | 0 | 0 | 1.0 | 0 | 0 |
| 12 | 0 | 0 | 2.346 | 1.0 | 0 | 0 | 1.0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 7.245 | 7.497 | 0.1 | 2.0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.165 | 2.0 | 0.1 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.165 | 7.497 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 7.245 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.632 | -12.4 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.632 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.34612 | 1.00003 | standard |
| 4.6317 | 0.770456 | standard |
| 7.15683 | 0.297673 | standard |
| 7.17145 | 0.409162 | standard |
| 7.239 | 0.355217 | standard |
| 7.25308 | 0.261184 | standard |
| 2.34604 | 0.78094 | standard |
| 4.6317 | 0.572841 | standard |
| 7.20354 | 1.0 | standard |
| 2.34604 | 0.87677 | standard |
| 4.6317 | 0.648463 | standard |
| 7.20217 | 1.0 | standard |
| 2.34602 | 1.0 | standard |
| 4.6317 | 0.745215 | standard |
| 7.10238 | 0.122372 | standard |
| 7.19925 | 0.92756 | standard |
| 2.34605 | 1.0 | standard |
| 4.6317 | 0.747748 | standard |
| 7.10868 | 0.133057 | standard |
| 7.19564 | 0.819159 | standard |
| 2.34604 | 1.0 | standard |
| 4.6317 | 0.750216 | standard |
| 7.11461 | 0.143442 | standard |
| 7.19182 | 0.733286 | standard |
| 7.29227 | 0.136249 | standard |
| 2.34609 | 1.00002 | standard |
| 4.6317 | 0.763716 | standard |
| 7.14245 | 0.221562 | standard |
| 7.17955 | 0.49607 | standard |
| 7.2308 | 0.432708 | standard |
| 7.26681 | 0.200096 | standard |
| 2.34611 | 1.00003 | standard |
| 4.6317 | 0.767018 | standard |
| 7.15079 | 0.260514 | standard |
| 7.17529 | 0.444896 | standard |
| 7.23519 | 0.386457 | standard |
| 7.25889 | 0.231724 | standard |
| 2.34611 | 1.00005 | standard |
| 4.6317 | 0.770112 | standard |
| 7.15463 | 0.28384 | standard |
| 7.17297 | 0.42218 | standard |
| 7.23752 | 0.365973 | standard |
| 7.25516 | 0.251012 | standard |
| 2.34612 | 1.00003 | standard |
| 4.6317 | 0.770732 | standard |
| 7.15683 | 0.297861 | standard |
| 7.17145 | 0.409167 | standard |
| 7.239 | 0.355408 | standard |
| 7.25308 | 0.261252 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.768774 | standard |
| 7.15827 | 0.305396 | standard |
| 7.17043 | 0.399111 | standard |
| 7.24 | 0.345108 | standard |
| 7.25176 | 0.269386 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.773046 | standard |
| 7.15922 | 0.313566 | standard |
| 7.16969 | 0.394897 | standard |
| 7.24072 | 0.342141 | standard |
| 7.25079 | 0.274406 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.772715 | standard |
| 7.15962 | 0.316277 | standard |
| 7.16938 | 0.391187 | standard |
| 7.24106 | 0.340261 | standard |
| 7.25044 | 0.277121 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.770083 | standard |
| 7.15996 | 0.317513 | standard |
| 7.16911 | 0.388548 | standard |
| 7.24128 | 0.33721 | standard |
| 7.25006 | 0.277055 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.776131 | standard |
| 7.16053 | 0.323961 | standard |
| 7.16863 | 0.387516 | standard |
| 7.24172 | 0.33798 | standard |
| 7.24954 | 0.28405 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.76995 | standard |
| 7.16076 | 0.323246 | standard |
| 7.16844 | 0.383079 | standard |
| 7.24192 | 0.331276 | standard |
| 7.24933 | 0.282202 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.769809 | standard |
| 7.16101 | 0.325337 | standard |
| 7.16824 | 0.382328 | standard |
| 7.24211 | 0.329015 | standard |
| 7.24911 | 0.284283 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.776108 | standard |
| 7.16129 | 0.329524 | standard |
| 7.16796 | 0.380796 | standard |
| 7.24238 | 0.332494 | standard |
| 7.2488 | 0.288384 | standard |
| 2.34615 | 1.0 | standard |
| 4.6317 | 0.766516 | standard |
| 7.16187 | 0.328222 | standard |
| 7.16747 | 0.374289 | standard |
| 7.24285 | 0.326421 | standard |
| 7.24828 | 0.28923 | standard |