N-BUTYL ISONICOTINATE(13841-66-2) 1H NMR
Product NameN-BUTYL ISONICOTINATE
CAS13841-66-2
Molecular FormulaC10H13NO2
Molecular Weight179.22
InChIInChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-4-6-11-7-5-9/h4-7H,2-3,8H2,1H3
InChIKey UMQFMEMKBWWILL-UHFFFAOYSA-N
SmilesC1(=CC=NC=C1)C(=O)OCCCC
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MassMS2015-05125CW butyl isonicotinate C10H13NO2 (Mass of molecular ion: 179)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
27.0 4.2 29.0 8.3 39.0 4.4 41.0 10.2 43.0 1.5 50.0 7.8 51.0 34.0 52.0 3.5 53.0 1.2 55.0 5.3 56.0 22.3 57.0 3.0 76.0 1.2 77.0 1.9 78.0 39.3 79.0 8.6 80.0 3.1 96.0 1.4 105.0 2.8 106.0 99.7 107.0 10.4 123.0 41.4 124.0 100.0 125.0 7.9 136.0 1.6 137.0 16.7 138.0 1.7 150.0 7.7 151.0 7.7 164.0 20.6 165.0 2.2 178.0 19.3 179.0 12.1 180.0 2.0
90 MHz in CDCl3
in CDCl3
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1H NMR 89.56 MHz C10 H13 N O2 0.04 ml : 0.5 ml CDCl3 butyl isonicotinate 
Assign. Shift(ppm)
A 8.775 B 7.847 C 4.363 D 1.75 E 1.46 F 1.00
Hz ppm Int.789.13 8.812 701 787.44 8.793 361 784.69 8.762 398 783.06 8.744 813 705.63 7.879 1000 704.00 7.861 506 702.63 7.846 46 701.25 7.830 434 699.63 7.812 885 397.63 4.440 311 391.25 4.369 833 384.75 4.297 427 172.31 1.924 39 167.75 1.874 61 167.31 1.869 63 165.94 1.853 105 163.63 1.828 58 162.38 1.814 53 161.44 1.803 57 159.25 1.779 195 158.38 1.769 130 157.31 1.757 114 152.88 1.708 173 151.88 1.696 162 149.56 1.670 90 148.19 1.655 70 146.38 1.635 113 145.38 1.624 75 144.00 1.608 84 143.13 1.599 121 142.38 1.590 138 140.38 1.568 43 140.00 1.564 40 139.50 1.558 44 138.13 1.543 104 136.88 1.529 147 134.94 1.507 166 133.44 1.490 56 132.56 1.481 61 132.44 1.479 61 130.88 1.462 130 128.19 1.432 153 125.38 1.400 43 124.38 1.389 52 121.56 1.358 136 120.44 1.345 74 115.00 1.285 64 96.19 1.075 236 95.13 1.063 386 91.19 1.019 42 88.63 0.990 796 87.38 0.976 280 84.69 0.946 45 83.63 0.934 70 82.25 0.919 126 81.13 0.906 178 79.38 0.887 90
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in CDCl3
liquid film
