Methyl nicotinate(93-60-7) 13C NMR
Product NameMethyl nicotinate
CAS93-60-7
Molecular FormulaC7H7NO2
Molecular Weight137.14
InChIInChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChIKey YNBADRVTZLEFNH-UHFFFAOYSA-N
SmilesC1=NC=CC=C1C(OC)=O
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MassMS-NW-4926 methyl nicotinate C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 10.4 26.0 2.2 27.0 3.1 28.0 4.2 29.0 2.1 37.0 1.1 38.0 1.9 39.0 3.9 49.0 2.0 50.0 13.7 51.0 38.4 52.0 5.9 53.0 2.8 59.0 2.2 66.0 1.2 76.0 1.8 77.0 5.6 78.0 76.6 79.0 5.9 93.0 2.5 105.0 7.0 106.0 100.0 107.0 7.2 109.0 3.7 136.0 13.7 137.0 46.2 138.0 4.1
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C7 H7 N O2 30 % in DMSO methyl nicotinate 
Parameter ppm Hz
D(A) 9.21 D(B) 8.35 D(C) 7.61 D(D) 8.93 J(A,B) 1.5 J(A,C) 0.3 J(A,D) 0.0 J(B,C) 7.6 J(B,D) 1.5 J(C,D) 4.9 D(E) 3.97 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962)
Hz ppm Int.2763.76 9.213 170 2762.30 9.208 172 2682.24 8.941 91 2680.78 8.936 94 2677.33 8.924 95 2675.87 8.920 95 2510.35 8.368 51 2508.84 8.363 89 2507.38 8.358 50 2502.77 8.343 55 2501.31 8.338 96 2499.80 8.333 53 2289.19 7.631 80 2284.29 7.614 82 2281.61 7.605 79 2276.71 7.589 75 1191.00 3.970 1000
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1H NMR 89.56 MHz C7 H7 N O2 0.044 g : 0.5 ml CDCl3 methyl nicotinate Assign. Shift(ppm)
A 3.959 B 7.392 C 8.293 D 8.775 E 9.227
Hz ppm Int.827.75 9.243 54 826.94 9.234 57 825.63 9.219 63 824.69 9.209 59 789.31 8.814 45 787.56 8.794 51 784.50 8.760 48 782.69 8.740 54 748.94 8.363 37 747.13 8.343 48 746.75 8.338 41 744.94 8.318 34 740.94 8.274 45 739.19 8.254 56 738.81 8.250 51 737.00 8.230 40 668.69 7.467 46 667.75 7.456 46 663.81 7.412 43 662.94 7.403 42 660.69 7.378 39 659.81 7.368 38 655.88 7.324 37 655.06 7.315 46 354.56 3.959 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
UV IRRAD. IN SOLUTION
