4-Pentylcyclohexanone(61203-83-6) 1H NMR
Product Name4-Pentylcyclohexanone
CAS61203-83-6
Molecular FormulaC11H20O
Molecular Weight168.28
InChIInChI=1S/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3
InChIKey UKLNPJDLSPMJMQ-UHFFFAOYSA-N
SmilesC1(=O)CCC(CCCCC)CC1
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MassMS-NW-7078 4-pentylcyclohexanone C11H20O (Mass of molecular ion: 168)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.3 26.0 1.4 27.0 23.0 28.0 9.5 29.0 29.9 32.0 1.0 39.0 19.9 40.0 4.2 41.0 71.4 42.0 15.7 43.0 52.6 44.0 2.0 51.0 1.9 52.0 1.2 53.0 9.1 54.0 12.0 55.0 66.2 56.0 23.1 57.0 49.7 58.0 3.5 65.0 1.9 66.0 1.3 67.0 11.9 68.0 15.5 69.0 38.6 70.0 49.4 71.0 31.1 72.0 3.0 77.0 2.0 78.0 1.4 79.0 6.6 80.0 2.0 81.0 14.0 82.0 11.4 83.0 55.2 84.0 11.3 85.0 2.3 91.0 1.8 93.0 3.5 94.0 2.7 95.0 15.3 96.0 8.8 97.0 100.0 98.0 11.4 99.0 2.0 107.0 2.5 108.0 3.9 109.0 4.6 110.0 2.1 111.0 7.7 112.0 6.1 121.0 3.1 122.0 1.3 124.0 12.8 125.0 3.8 126.0 49.4 127.0 4.9 139.0 13.6 140.0 4.1 168.0 25.5 169.0 3.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H20 O 0.05 ml : 0.5 ml CDCl3 4-pentylcyclohexanone 
Assign. Shift(ppm)
A 2.36 to 2.33 B *1 2.049 C 1.703 D *1 1.39 E 1.31 F 0.896
Hz ppm Int.961.30 2.406 41 960.08 2.403 31 957.28 2.396 74 956.05 2.393 73 952.15 2.383 92 946.41 2.369 262 944.09 2.363 456 942.14 2.358 383 940.43 2.354 274 938.72 2.349 419 932.13 2.333 207 926.27 2.318 197 917.97 2.297 73 912.11 2.283 72 834.59 2.089 44 831.05 2.080 97 828.25 2.073 145 825.20 2.065 137 822.51 2.059 116 820.07 2.052 93 817.50 2.046 120 814.82 2.039 151 811.77 2.032 151 809.08 2.025 88 806.88 2.019 46 805.66 2.016 38 573.36 1.435 79 568.48 1.423 72 568.12 1.422 73 561.28 1.405 148 555.91 1.391 152 548.95 1.374 191 543.46 1.360 208 542.60 1.358 209 538.21 1.347 241 365.72 0.916 376 358.76 0.898 1000 351.81 0.881 546
in CDCl3
liquid film
4880 A,200 M,liquid
