N-UNDECANOPHENONE(4433-30-1) MS
Product NameN-UNDECANOPHENONE
CAS4433-30-1
Molecular FormulaC17H26O
Molecular Weight246.39
InChIInChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
InChIKey LHJBFOGCFZHBAJ-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1)(=O)CCCCCCCCCC
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MassMS-NW-7057 undecanophenone C17H26O (Mass of molecular ion: 246)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.2 27.0 3.2 29.0 5.7 39.0 1.8 41.0 8.6 42.0 1.5 43.0 5.8 51.0 4.5 55.0 4.4 57.0 1.5 69.0 1.1 77.0 24.5 78.0 4.7 91.0 1.5 105.0 65.6 106.0 4.9 120.0 100.0 121.0 11.1 133.0 10.4 134.0 1.4 246.0 10.9 247.0 2.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C17 H26 O 0.040 g : 0.5 ml CDCl3 undecanophenone 
Assign. Shift(ppm)
A 7.953 B 7.69 to 7.22 C 2.944 D 1.73 E 1.51 to 1.07 F 0.88
Hz ppm Int.717.31 8.010 120 715.63 7.991 141 713.81 7.971 81 712.81 7.960 73 712.00 7.950 74 710.19 7.930 133 707.69 7.902 175 677.69 7.567 50 676.38 7.553 68 672.13 7.505 265 671.25 7.495 245 668.94 7.470 115 666.38 7.441 91 664.75 7.423 131 661.56 7.387 30 661.19 7.383 30 659.50 7.364 38 271.63 3.033 95 264.69 2.956 198 257.25 2.873 148 162.19 1.811 46 162.06 1.810 46 159.56 1.782 44 155.25 1.734 70 150.44 1.680 64 149.13 1.666 59 148.38 1.657 58 144.00 1.608 33 143.19 1.599 32 142.81 1.595 32 142.25 1.589 32 141.88 1.585 32 113.63 1.269 1000 95.00 1.061 33 94.88 1.060 33 94.31 1.054 32 93.56 1.045 31 92.63 1.035 31 91.94 1.027 31 91.44 1.021 31 90.00 1.005 33 83.69 0.935 113 82.19 0.918 106 78.63 0.878 263 72.56 0.811 77
in CDCl3
KBr disc
nujol mull
