3-FLUORO-4-N-OCTYLOXYBENZOIC ACID(326-78-3) MS
Product Name3-FLUORO-4-N-OCTYLOXYBENZOIC ACID
CAS326-78-3
Molecular FormulaC15H21FO3
Molecular Weight268.32
InChIInChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKey SQVFTDZEUGEJTQ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(OCCCCCCCC)C(F)=C1
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MassMS-IW-6966 3-fluoro-4-(octyloxy)benzoic acid C15H21FO3 (Mass of molecular ion: 268)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.0 18.0 5.6 27.0 6.0 28.0 4.4 29.0 14.9 39.0 5.0 40.0 1.0 41.0 36.9 42.0 12.1 43.0 55.3 44.0 2.9 51.0 1.4 53.0 2.1 54.0 2.2 55.0 33.1 56.0 31.5 57.0 58.0 58.0 2.5 63.0 1.4 64.0 1.3 67.0 2.5 68.0 3.5 69.0 21.8 70.0 49.6 71.0 35.7 72.0 1.9 77.0 1.0 81.0 1.1 82.0 9.0 83.0 38.9 84.0 22.6 85.0 2.1 92.0 1.5 93.0 1.0 94.0 1.4 97.0 4.9 99.0 1.2 111.0 3.7 112.0 50.1 113.0 5.6 139.0 23.6 140.0 2.0 156.0 100.0 157.0 55.6 158.0 4.6 169.0 2.2 268.0 33.6 269.0 6.4
400 MHz at 50C
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1H NMR 399.65 MHz C15 H21 F O3 0.040 g : 0.5 ml CDCl3 at 50C 3-fluoro-4-(octyloxy)benzoic acid 
Assign. Shift(ppm)
A 11. B 7.855 C 7.788 D 6.976 E 4.097 F 1.839 G 1.476 J 1.34 K 1.30 L 0.889
Hz ppm Int.3145.52 7.871 137 3144.42 7.868 164 3143.50 7.866 169 3142.40 7.863 154 3137.09 7.850 149 3135.81 7.847 167 3134.89 7.845 181 3133.80 7.842 167 3119.33 7.806 277 3117.31 7.801 228 3107.79 7.777 271 3105.77 7.772 243 2796.59 6.998 198 2788.16 6.977 324 2779.92 6.956 192 1644.47 4.115 359 1637.87 4.099 754 1631.28 4.082 375 749.70 1.876 82 742.92 1.859 238 735.96 1.842 279 728.09 1.822 260 721.49 1.806 104 605.37 1.515 42 598.77 1.499 122 597.12 1.495 110 591.63 1.481 190 583.39 1.460 159 576.24 1.442 78 560.67 1.403 34 557.93 1.397 41 557.56 1.396 41 552.80 1.384 100 550.96 1.379 105 546.94 1.369 141 544.74 1.364 169 542.36 1.358 193 541.07 1.354 222 538.33 1.348 236 535.76 1.341 264 533.75 1.336 302 530.63 1.328 247 527.34 1.320 315 521.66 1.306 368 518.36 1.298 547 516.71 1.293 494 512.50 1.283 291 505.91 1.266 75 502.06 1.257 34 501.51 1.255 35 361.94 0.906 294 359.92 0.901 200 358.46 0.897 204 358.09 0.897 204 355.16 0.889 1000 348.02 0.871 354
in CDCl3
KBr disc
nujol mull
