ISONICOTINIC ACID ALLYL ESTER(25635-24-9) IR1
Product NameISONICOTINIC ACID ALLYL ESTER
CAS25635-24-9
Molecular FormulaC9H9NO2
Molecular Weight163.17
InChIInChI=1S/C9H9NO2/c1-2-7-12-9(11)8-3-5-10-6-4-8/h2-6H,1,7H2
InChIKey ORSMQFTVFDSEBA-UHFFFAOYSA-N
SmilesC1=NC=CC(C(OCC=C)=O)=C1
-
MassMS-NW-3288 allyl isonicotinate C9H9NO2 (Mass of molecular ion: 163)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.6 39.0 6.9 40.0 1.3 41.0 15.4 50.0 5.4 51.0 18.4 52.0 2.1 57.0 3.9 78.0 31.8 79.0 5.6 106.0 100.0 107.0 7.9 118.0 1.1 123.0 1.7 124.0 2.0 162.0 1.0 163.0 6.5
90 MHz in CDCl3
-
1H NMR 89.56 MHz C9 H9 N O2 0.04 ml : 0.5 ml CDCl3 allyl isonicotinate 
Assign. Shift(ppm)
A 8.785 B 7.864 C 6.02 D 5.44 E 5.33 F 4.860
Hz ppm Int.790.00 8.821 724 788.38 8.803 392 785.56 8.772 425 783.94 8.754 831 707.19 7.897 1000 705.56 7.879 526 702.81 7.848 465 701.13 7.829 884 561.75 6.273 60 556.06 6.209 105 551.63 6.160 78 550.50 6.147 69 545.94 6.096 127 544.63 6.082 103 540.50 6.036 92 538.81 6.017 158 534.50 5.969 144 533.38 5.956 128 529.13 5.909 202 528.75 5.904 207 523.38 5.844 166 496.06 5.539 114 494.63 5.523 320 493.00 5.505 396 491.63 5.490 170 483.75 5.402 163 482.63 5.389 348 482.00 5.382 193 481.44 5.376 245 480.94 5.371 240 479.88 5.359 122 478.88 5.348 93 477.44 5.331 200 476.00 5.315 203 474.44 5.298 104 473.81 5.291 98 472.56 5.277 218 472.06 5.271 135 471.31 5.263 191 470.94 5.259 203 469.75 5.246 111 439.13 4.904 469 438.00 4.891 697 436.63 4.876 421 433.63 4.842 359 432.31 4.828 629 430.94 4.812 402
in CDCl3
liquid film
