Phenyl-acetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01018 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phenyl Acetate | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 11 | 12 | 13 | 17 | 15 | 14 | 16 | 18 | |
|---|---|---|---|---|---|---|---|---|
| 11 | 2.295 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.295 | -14.9 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.295 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.083 | 8.591 | 1.866 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.374 | 7.077 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 7.225 | 7.077 | 1.865 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 7.374 | 8.591 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.083 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.29477 | 1.0 | standard |
| 7.07493 | 0.236345 | standard |
| 7.09015 | 0.2606 | standard |
| 7.09182 | 0.260397 | standard |
| 7.21034 | 0.0572141 | standard |
| 7.22424 | 0.123863 | standard |
| 7.2382 | 0.0787624 | standard |
| 7.35907 | 0.204303 | standard |
| 7.37495 | 0.273378 | standard |
| 7.39026 | 0.155076 | standard |
| 2.29477 | 1.0 | standard |
| 7.1857 | 0.565072 | standard |
| 7.25896 | 0.658526 | standard |
| 2.29477 | 1.0 | standard |
| 7.01767 | 0.142258 | standard |
| 7.14983 | 0.340634 | standard |
| 7.19482 | 0.268209 | standard |
| 7.28883 | 0.486244 | standard |
| 7.41209 | 0.174239 | standard |
| 7.50815 | 0.0604571 | standard |
| 2.29477 | 1.0 | standard |
| 7.03255 | 0.158192 | standard |
| 7.13476 | 0.314694 | standard |
| 7.20637 | 0.168925 | standard |
| 7.30323 | 0.408109 | standard |
| 7.4 | 0.209944 | standard |
| 7.47914 | 0.070042 | standard |
| 2.29477 | 1.0 | standard |
| 7.03796 | 0.168058 | standard |
| 7.12866 | 0.30838 | standard |
| 7.2091 | 0.151404 | standard |
| 7.30893 | 0.37919 | standard |
| 7.39576 | 0.223035 | standard |
| 7.46857 | 0.0762854 | standard |
| 2.29477 | 1.0 | standard |
| 7.04237 | 0.175389 | standard |
| 7.12352 | 0.301803 | standard |
| 7.21121 | 0.14115 | standard |
| 7.28039 | 0.180878 | standard |
| 7.31328 | 0.344237 | standard |
| 7.39239 | 0.232612 | standard |
| 7.45955 | 0.0823432 | standard |
| 2.29477 | 1.0 | standard |
| 7.06278 | 0.214817 | standard |
| 7.10449 | 0.27894 | standard |
| 7.18673 | 0.049411 | standard |
| 7.2208 | 0.122245 | standard |
| 7.25518 | 0.100288 | standard |
| 7.33925 | 0.247927 | standard |
| 7.37921 | 0.266015 | standard |
| 7.41605 | 0.122233 | standard |
| 2.29477 | 1.0 | standard |
| 7.06962 | 0.227018 | standard |
| 7.09769 | 0.27117 | standard |
| 7.20002 | 0.0524161 | standard |
| 7.22309 | 0.121902 | standard |
| 7.24619 | 0.0875323 | standard |
| 7.34986 | 0.22342 | standard |
| 7.37644 | 0.272263 | standard |
| 7.40156 | 0.140076 | standard |
| 2.29477 | 1.0 | standard |
| 7.07291 | 0.234254 | standard |
| 7.09209 | 0.263807 | standard |
| 7.09408 | 0.265262 | standard |
| 7.20651 | 0.0554845 | standard |
| 7.22382 | 0.123465 | standard |
| 7.24124 | 0.0819783 | standard |
| 7.35556 | 0.211317 | standard |
| 7.37539 | 0.274224 | standard |
| 7.39446 | 0.149073 | standard |
| 2.29477 | 1.0 | standard |
| 7.07493 | 0.236314 | standard |
| 7.09015 | 0.260536 | standard |
| 7.09182 | 0.260325 | standard |
| 7.21034 | 0.0572051 | standard |
| 7.22424 | 0.123821 | standard |
| 7.2382 | 0.0787444 | standard |
| 7.35907 | 0.204284 | standard |
| 7.37495 | 0.273343 | standard |
| 7.39026 | 0.15508 | standard |
| 2.29477 | 1.0 | standard |
| 7.07625 | 0.242144 | standard |
| 7.08893 | 0.26216 | standard |
| 7.0902 | 0.260676 | standard |
| 7.21281 | 0.0583301 | standard |
| 7.22444 | 0.123615 | standard |
| 7.23604 | 0.0764292 | standard |
| 7.36152 | 0.201565 | standard |
| 7.37473 | 0.275928 | standard |
| 7.3875 | 0.161613 | standard |
| 2.29477 | 1.0 | standard |
| 7.07603 | 0.241638 | standard |
| 7.07719 | 0.243965 | standard |
| 7.08805 | 0.259514 | standard |
| 7.08916 | 0.257869 | standard |
| 7.21456 | 0.0601408 | standard |
| 7.22454 | 0.123156 | standard |
| 7.23446 | 0.0747444 | standard |
| 7.36325 | 0.197051 | standard |
| 7.37455 | 0.276707 | standard |
| 7.38556 | 0.164347 | standard |
| 2.29477 | 1.0 | standard |
| 7.07644 | 0.2432 | standard |
| 7.07755 | 0.245349 | standard |
| 7.08768 | 0.257853 | standard |
| 7.08877 | 0.255847 | standard |
| 7.21524 | 0.0608026 | standard |
| 7.22452 | 0.123522 | standard |
| 7.23389 | 0.0738002 | standard |
| 7.36395 | 0.1953 | standard |
| 7.37451 | 0.277152 | standard |
| 7.38475 | 0.166315 | standard |
| 2.29477 | 1.0 | standard |
| 7.07787 | 0.247096 | standard |
| 7.08737 | 0.256435 | standard |
| 7.08841 | 0.254472 | standard |
| 7.21588 | 0.0610668 | standard |
| 7.22464 | 0.123581 | standard |
| 7.23337 | 0.0736392 | standard |
| 7.36458 | 0.1935 | standard |
| 7.3745 | 0.275852 | standard |
| 7.38409 | 0.167296 | standard |
| 2.29477 | 1.0 | standard |
| 7.07752 | 0.245972 | standard |
| 7.07842 | 0.247987 | standard |
| 7.08686 | 0.255286 | standard |
| 7.08776 | 0.253222 | standard |
| 7.2169 | 0.0618929 | standard |
| 7.22463 | 0.123243 | standard |
| 7.23243 | 0.0727156 | standard |
| 7.36559 | 0.191045 | standard |
| 7.3744 | 0.278702 | standard |
| 7.38296 | 0.169031 | standard |
| 2.29477 | 1.0 | standard |
| 7.07776 | 0.245689 | standard |
| 7.07866 | 0.247849 | standard |
| 7.08663 | 0.254572 | standard |
| 7.08753 | 0.252569 | standard |
| 7.21729 | 0.0622674 | standard |
| 7.22462 | 0.123707 | standard |
| 7.23203 | 0.0725793 | standard |
| 7.36605 | 0.19048 | standard |
| 7.37442 | 0.277154 | standard |
| 7.38251 | 0.170697 | standard |
| 2.29477 | 1.0 | standard |
| 7.07804 | 0.245822 | standard |
| 7.07888 | 0.24795 | standard |
| 7.08647 | 0.255705 | standard |
| 7.08723 | 0.253787 | standard |
| 7.21768 | 0.0630211 | standard |
| 7.22468 | 0.123146 | standard |
| 7.23168 | 0.0713645 | standard |
| 7.36645 | 0.190049 | standard |
| 7.37434 | 0.278742 | standard |
| 7.38205 | 0.171141 | standard |
| 2.29477 | 1.0 | standard |
| 7.07919 | 0.251342 | standard |
| 7.08616 | 0.254294 | standard |
| 7.08682 | 0.252412 | standard |
| 7.21837 | 0.0636657 | standard |
| 7.22473 | 0.123536 | standard |
| 7.23104 | 0.0702743 | standard |
| 7.36712 | 0.187327 | standard |
| 7.37433 | 0.276301 | standard |
| 7.38132 | 0.172922 | standard |
| 2.29477 | 1.0 | standard |
| 7.07914 | 0.249114 | standard |
| 7.07973 | 0.251073 | standard |
| 7.08567 | 0.254392 | standard |
| 7.21932 | 0.064651 | standard |
| 7.22471 | 0.12343 | standard |
| 7.23011 | 0.0701124 | standard |
| 7.36819 | 0.185473 | standard |
| 7.37426 | 0.276806 | standard |
| 7.38021 | 0.174893 | standard |