Methyl 3-methoxybenzoate(5368-81-0) IR1
Product NameMethyl 3-methoxybenzoate
CAS5368-81-0
Molecular FormulaC9H10O3
Molecular Weight166.17
InChIInChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3
InChIKey DUKYPQBGYRJVAN-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=CC(OC)=C1
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MassMS-IW-9049 methyl m-methoxybenzoate C9H10O3 (Mass of molecular ion: 166)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.6 28.0 1.2 38.0 2.7 39.0 2.0 50.0 3.9 51.0 2.2 53.0 1.4 59.0 1.2 62.0 1.6 63.0 7.8 64.0 9.7 65.0 1.8 74.0 1.5 75.0 1.8 76.0 3.4 77.0 23.3 78.0 2.8 79.0 2.2 91.0 1.1 92.0 14.7 93.0 1.5 107.0 34.5 108.0 4.8 119.0 1.2 120.0 1.5 121.0 1.3 135.0 100.0 136.0 9.8 165.0 1.0 166.0 68.0 167.0 6.8
400 MHz in CDCl3
parameter in acetone-d6
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1H NMR 399.65 MHz C9 H10 O3 0.05 ml : 0.5 ml CDCl3 methyl m-methoxybenzoate 
Assign. Shift(ppm)
A 7.622 B 7.551 C 7.319 D 7.080 E *1 3.893 F *1 3.819
Hz ppm Int.3051.76 7.637 82 3050.78 7.634 106 3050.29 7.633 108 3049.32 7.630 92 3044.19 7.618 99 3043.09 7.615 115 3042.60 7.614 121 3041.63 7.611 108 3019.78 7.557 114 3018.19 7.553 114 3017.21 7.550 124 3015.75 7.546 108 2933.35 7.340 101 2932.86 7.339 101 2925.66 7.321 120 2925.05 7.320 167 2917.36 7.300 110 2916.99 7.299 109 2835.45 7.095 90 2834.47 7.093 95 2832.76 7.089 90 2831.79 7.086 90 2827.27 7.075 78 2826.17 7.072 79 2824.46 7.068 76 2823.49 7.065 76 1556.15 3.894 1000 1526.37 3.820 872
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1H NMR 300 MHz C9 H10 O3 1.0 M in acetone-d6 methyl m-methoxybenzoate Parameter ppm Hz
D(A) 7.518 D(B) 7.171 D(C) 7.396 D(D) 7.583 J(A,B) 2.73 J(A,C) 0.46 J(A,D) 1.52 J(B,C) 8.29 J(B,D) 1.07 J(C,D) 7.66 D(E) 3.841 D(F) 3.873 SCOTT,K.N. J.MAGN.RESON. 2, 361 (1970)
Hz ppm Int.2280.31 7.601 40 2278.94 7.596 63 2277.71 7.592 46 2272.68 7.576 52 2271.28 7.571 81 2270.08 7.567 61 2257.32 7.524 72 2255.77 7.519 71 2255.00 7.517 80 2254.65 7.515 79 2253.49 7.512 66 2226.91 7.423 60 2218.75 7.396 108 2211.02 7.370 59 2157.09 7.190 55 2156.00 7.187 56 2154.35 7.181 54 2153.26 7.178 52 2148.83 7.163 43 2147.74 7.159 44 2146.09 7.154 43 2145.00 7.150 40 1161.89 3.873 1000 1152.32 3.841 1000
in CDCl3
liquid film
