Hexyl nicotinate(23597-82-2) MS
Product NameHexyl nicotinate
CAS23597-82-2
Molecular FormulaC12H17NO2
Molecular Weight207.27
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
InChIKey RVYGVBZGSFLJKH-UHFFFAOYSA-N
SmilesC1=NC=CC=C1C(OCCCCCC)=O
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MassMS-NW-2155 hexyl nicotinate C12H17NO2 (Mass of molecular ion: 207)
Source Temperature: 270 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 2.0 27.0 7.6 28.0 2.3 29.0 8.2 39.0 4.3 41.0 15.2 42.0 14.5 43.0 20.0 50.0 3.3 51.0 16.1 52.0 2.6 53.0 1.3 54.0 1.5 55.0 17.2 56.0 32.9 57.0 3.1 69.0 11.3 70.0 1.1 77.0 1.7 78.0 34.0 79.0 7.2 80.0 1.1 83.0 1.6 84.0 11.6 85.0 1.0 105.0 6.0 106.0 66.1 107.0 5.6 123.0 10.2 124.0 100.0 125.0 7.1 137.0 14.6 138.0 1.1 150.0 5.3 151.0 3.7 164.0 16.2 165.0 5.4 178.0 2.8 179.0 1.4 206.0 5.3 207.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H17 N O2 0.05 ml : 0.5 ml CDCl3 hexyl nicotinate 
Assign. Shift(ppm)
A 9.243 B 8.780 C 8.304 D 7.400 E 4.359 F 1.783 G 1.451 J 1.35 K 0.909
Hz ppm Int.3694.15 9.244 166 3511.05 8.786 128 3507.54 8.777 128 3325.04 8.320 173 3322.91 8.315 255 3321.08 8.310 180 3317.11 8.301 176 3314.97 8.295 259 3313.14 8.291 175 2963.71 7.416 160 2958.83 7.404 163 2955.78 7.396 160 2950.90 7.384 144 1755.52 4.393 31 1753.85 4.389 35 1749.11 4.377 524 1742.40 4.360 1000 1735.69 4.344 500 727.08 1.820 106 720.21 1.803 273 713.35 1.785 318 705.26 1.765 283 698.55 1.748 122 595.86 1.491 51 594.79 1.489 60 587.92 1.472 156 586.70 1.469 140 585.02 1.464 133 583.04 1.459 148 580.29 1.452 193 577.24 1.445 149 575.26 1.440 134 572.97 1.434 154 572.05 1.432 150 567.02 1.419 69 565.95 1.417 84 563.20 1.410 51 559.08 1.399 47 552.83 1.384 95 548.25 1.372 209 547.03 1.369 277 543.06 1.359 394 539.86 1.351 552 536.04 1.342 501 532.53 1.333 390 529.17 1.325 143 526.89 1.319 84 525.67 1.316 70 523.38 1.310 46 519.41 1.300 35 376.89 0.944 62 375.82 0.941 65 374.15 0.937 84 372.47 0.932 95 369.72 0.926 392 367.13 0.919 220 364.38 0.912 309 362.85 0.908 971 359.34 0.900 221 357.67 0.895 191 355.53 0.890 289
in CDCl3
CCl4 solution
liquid film
