1-Benzosuberone(826-73-3) 13C NMR
Product Name1-Benzosuberone
CAS826-73-3
Molecular FormulaC11H12O
Molecular Weight160.21
InChIInChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
InChIKey KWHUHTFXMNQHAA-UHFFFAOYSA-N
SmilesC12=CC=CC=C1CCCCC2=O
-
MassMS-NW-6681 6,7,8,9-tetrahydrobenzocyclohepten-5-one C11H12O (Mass of molecular ion: 160)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 5.8 38.0 1.9 39.0 10.7 40.0 1.3 41.0 2.9 50.0 5.9 51.0 12.1 52.0 2.8 53.0 2.6 55.0 2.4 57.5 1.9 58.0 1.0 62.0 3.3 63.0 10.1 64.0 4.8 65.0 7.2 66.0 1.1 74.0 3.1 75.0 3.1 76.0 6.1 77.0 17.6 78.0 11.7 79.0 1.8 87.0 1.0 89.0 12.1 90.0 17.4 91.0 41.1 92.0 3.8 101.0 1.0 102.0 4.6 103.0 23.1 104.0 70.2 105.0 10.4 115.0 9.2 116.0 5.2 117.0 12.0 118.0 22.5 119.0 8.9 127.0 2.7 128.0 4.6 129.0 6.8 130.0 2.1 131.0 65.4 132.0 27.9 133.0 3.0 141.0 2.8 142.0 10.1 143.0 2.2 145.0 11.4 146.0 1.8 159.0 17.0 160.0 100.0 161.0 12.4 162.0 1.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C11 H12 O 0.05 ml : 0.5 ml CDCl3 6,7,8,9-tetrahydrobenzocyclohepten-5-one 
Assign. Shift(ppm)
A 7.706 B 7.385 C 7.269 D 7.172 E 2.893 F 2.701 G *1 1.843 J *1 1.774 ASSIGNED BY C-H COSY.
Hz ppm Int.3084.47 7.718 432 3083.01 7.715 416 3076.78 7.699 472 3075.32 7.696 456 2960.57 7.408 259 2958.98 7.404 258 2956.79 7.399 33 2953.13 7.390 602 2951.54 7.386 578 2948.97 7.379 48 2947.75 7.376 48 2945.68 7.371 418 2944.09 7.367 392 2912.60 7.288 326 2911.25 7.285 344 2908.57 7.278 34 2904.91 7.269 474 2903.69 7.266 489 2899.90 7.257 33 2897.46 7.250 240 2896.24 7.247 245 2870.73 7.184 420 2870.12 7.182 503 2869.51 7.181 488 2868.90 7.179 393 2866.46 7.173 48 2865.11 7.170 51 2863.28 7.165 346 2862.67 7.163 430 2861.94 7.162 421 2861.33 7.160 336 1162.60 2.910 559 1156.74 2.895 665 1150.02 2.878 612 1085.45 2.717 1000 1083.62 2.712 154 1081.54 2.707 323 1081.05 2.705 321 1079.35 2.701 717 1077.39 2.696 318 1073.36 2.686 866 1070.19 2.678 50 751.59 1.881 107 750.24 1.878 124 746.95 1.870 103 745.61 1.866 204 743.65 1.861 374 742.31 1.858 152 739.38 1.851 304 737.67 1.846 474 736.94 1.844 535 735.72 1.841 262 734.74 1.839 163 732.54 1.833 255 730.59 1.829 523 728.27 1.823 121 725.22 1.815 247 724.49 1.813 229 720.95 1.804 233 719.73 1.801 252 716.67 1.794 234 714.72 1.789 501 712.40 1.783 313 710.69 1.779 218 708.13 1.772 544 706.18 1.767 271 704.47 1.763 150 702.15 1.757 387 699.83 1.752 153 699.34 1.750 156 696.78 1.744 82 695.68 1.741 127 694.09 1.737 106
in CDCl3
liquid film
