1-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID(1135-67-7) MS
Product Name1-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID
CAS1135-67-7
Molecular FormulaC13H16O2
Molecular Weight204.26
InChIInChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
InChIKey QXXHHHWXFHPNOS-UHFFFAOYSA-N
SmilesC1(C2=CC=CC=C2)(C(O)=O)CCCCC1
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MassMS-NW-6737 1-phenyl-1-cyclohexanecarboxylic acid C13H16O2 (Mass of molecular ion: 204)
Source Temperature: 190 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.2 27.0 3.8 29.0 2.7 39.0 6.2 41.0 5.4 43.0 1.2 45.0 1.2 50.0 2.0 51.0 5.9 52.0 1.5 53.0 3.0 55.0 7.4 63.0 2.8 64.0 1.1 65.0 3.9 67.0 7.4 75.0 1.1 76.0 1.4 77.0 9.4 78.0 3.2 79.0 3.8 81.0 18.6 82.0 1.3 89.0 1.9 91.0 97.4 92.0 8.6 102.0 2.3 103.0 9.7 104.0 3.4 105.0 3.8 115.0 10.4 116.0 2.9 117.0 13.9 118.0 2.3 127.0 1.6 128.0 4.1 129.0 5.8 130.0 3.0 131.0 1.6 143.0 1.6 148.0 2.4 149.0 1.0 158.0 2.8 159.0 100.0 160.0 13.7 161.0 1.0 204.0 20.4 205.0 3.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C13 H16 O2 0.030 g : 0.5 ml DMSO-d6 1-phenyl-1-cyclohexanecarboxylic acid 
Assign. Shift(ppm)
A 12.3 B 7.389 C 7.333 D 7.230 E 2.337 F 1.61 G 1.43 J 1.240
Hz ppm Int.4935.60 12.350 174 2959.60 7.406 449 2958.14 7.402 591 2956.12 7.397 205 2951.91 7.387 563 2951.00 7.384 1000 2950.08 7.382 907 2947.70 7.376 167 2937.99 7.352 643 2935.79 7.346 201 2930.66 7.334 874 2929.02 7.329 414 2924.25 7.318 228 2922.60 7.313 445 2920.59 7.308 80 2896.59 7.248 212 2895.31 7.245 369 2893.85 7.241 208 2890.00 7.232 184 2888.17 7.227 440 2886.15 7.222 144 2882.31 7.213 119 2881.03 7.209 188 2879.56 7.206 106 942.94 2.360 265 930.30 2.328 275 929.94 2.327 275 659.22 1.650 267 654.27 1.638 254 649.69 1.626 505 648.78 1.624 507 637.79 1.596 531 628.81 1.574 137 628.44 1.573 137 627.53 1.571 140 627.16 1.570 141 626.80 1.569 140 625.15 1.565 131 624.78 1.564 132 624.41 1.563 133 623.68 1.561 135 620.02 1.552 98 590.53 1.478 126 578.26 1.447 236 565.43 1.415 218 553.71 1.386 71
in DMSO-d6
KBr disc
nujol mull
