trans-4-Pentylcyclohexanecarboxylic acid(38289-29-1) MS
Product Nametrans-4-Pentylcyclohexanecarboxylic acid
CAS38289-29-1
Molecular FormulaC12H22O2
Molecular Weight198.3
InChIInChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-
InChIKey RVLAXPQGTRTHEV-XYPYZODXSA-N
Smiles[C@@H]1(C(O)=O)CC[C@@H](CCCCC)CC1
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MassMS-NW-7087 trans-4-pentylcyclohexanecarboxylic acid C12H22O2 (Mass of molecular ion: 198)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.7 27.0 10.6 28.0 3.5 29.0 16.1 39.0 10.4 40.0 2.1 41.0 32.7 42.0 5.1 43.0 16.9 44.0 1.1 45.0 2.2 51.0 1.1 53.0 7.0 54.0 7.7 55.0 28.5 56.0 8.6 57.0 7.0 60.0 1.5 65.0 1.8 66.0 1.5 67.0 20.1 68.0 6.4 69.0 17.2 70.0 19.0 71.0 7.7 73.0 16.6 74.0 2.0 77.0 2.6 79.0 6.3 80.0 5.9 81.0 100.0 82.0 18.0 83.0 11.2 84.0 4.0 85.0 2.2 86.0 4.5 87.0 6.3 88.0 3.0 91.0 1.7 92.0 1.0 93.0 2.0 94.0 2.2 95.0 14.0 96.0 11.0 97.0 11.9 98.0 4.7 99.0 4.9 100.0 2.0 101.0 1.6 105.0 1.0 107.0 1.0 108.0 3.0 109.0 31.5 110.0 7.5 111.0 6.9 112.0 2.3 113.0 1.3 115.0 2.9 116.0 1.6 123.0 3.5 124.0 9.4 125.0 2.0 126.0 8.5 127.0 9.4 128.0 3.8 129.0 2.2 137.0 2.0 138.0 4.2 141.0 1.8 142.0 14.9 143.0 2.2 149.0 2.1 151.0 3.3 152.0 1.4 155.0 2.8 162.0 1.1 169.0 1.8 180.0 10.5 181.0 1.5 183.0 2.6 198.0 19.2 199.0 2.7
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C12 H22 O2 0.046 g : 0.5 ml CDCl3 trans-4-pentylcyclohexanecarboxylic acid 
Assign. Shift(ppm)
A 12. B 2.245 C *1 2.000 D *1 1.818 E 1.415 F 1.30 to 1.24 G 1.21 to 1.15 J 0.91 K 0.880 J(B,C)=3.7HZ. J(B,E)=12.3HZ.
Hz ppm Int.913.45 2.286 37 909.97 2.277 76 906.31 2.268 48 901.18 2.255 80 897.70 2.247 158 894.22 2.238 86 889.09 2.225 48 885.43 2.216 85 881.95 2.207 42 807.58 2.021 135 806.30 2.018 131 804.47 2.013 140 798.97 2.000 78 793.84 1.987 149 792.01 1.982 137 790.55 1.979 137 733.22 1.835 144 732.30 1.833 147 721.13 1.805 150 718.20 1.798 139 586.87 1.469 65 583.39 1.460 67 573.68 1.436 170 570.20 1.427 154 561.22 1.405 160 557.74 1.396 153 548.03 1.372 71 544.74 1.364 63 537.23 1.345 33 535.03 1.339 39 527.89 1.321 111 526.24 1.317 88 521.47 1.305 227 514.88 1.289 319 508.29 1.272 299 507.37 1.270 293 502.24 1.257 322 501.14 1.254 315 498.21 1.247 215 497.11 1.244 223 495.10 1.239 164 493.63 1.236 158 492.35 1.232 164 491.62 1.231 162 490.34 1.227 173 486.49 1.218 133 481.73 1.206 129 477.15 1.194 213 474.40 1.188 203 473.30 1.185 196 472.94 1.184 195 470.01 1.177 224 463.41 1.160 140 458.10 1.147 45 455.53 1.140 32 382.82 0.958 65 379.34 0.950 75 376.22 0.942 49 369.63 0.925 160 366.33 0.917 147 358.64 0.898 470 351.86 0.881 1000 344.72 0.863 427 341.97 0.856 88
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1H NMR 89.56 MHz C12 H22 O2 0.051 g : 0.5 ml CDCl3 trans-4-pentylcyclohexanecarboxylic acid Assign. Shift(ppm)
A 11.49 B 2.48 to 0.65 C 1.25 D 0.88
Hz ppm Int.1029.32 11.494 51 206.10 2.302 32 204.99 2.289 40 204.65 2.286 41 202.34 2.260 72 201.66 2.252 70 200.63 2.241 55 200.29 2.237 54 198.84 2.221 55 198.50 2.217 53 195.68 2.185 31 195.08 2.179 32 193.97 2.166 40 193.29 2.159 41 187.56 2.095 150 185.51 2.072 105 183.20 2.046 83 181.15 2.023 69 180.81 2.019 68 170.56 1.905 239 163.81 1.830 85 163.55 1.827 85 158.76 1.773 133 158.42 1.769 136 158.08 1.766 135 157.57 1.760 134 157.06 1.754 134 156.54 1.748 134 150.48 1.681 51 149.54 1.670 48 149.02 1.664 48 145.86 1.629 74 145.43 1.624 72 144.67 1.616 66 143.98 1.608 59 143.21 1.600 57 142.87 1.596 57 142.53 1.592 56 141.33 1.579 51 140.22 1.566 47 139.79 1.561 46 139.11 1.554 46 133.73 1.494 134 133.30 1.489 134 119.20 1.331 240 111.60 1.247 1000 99.04 1.106 176 98.01 1.095 169 97.58 1.090 164 97.07 1.084 162 95.19 1.063 152 91.69 1.024 114 90.32 1.009 109 84.08 0.939 266 81.77 0.914 239 81.18 0.907 237 78.87 0.881 524 74.34 0.831 147 72.72 0.812 171 67.33 0.752 50 66.05 0.738 38 65.45 0.731 35 64.69 0.723 33 63.75 0.712 31 63.23 0.707 30
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
