3-Methylbenzylamine(100-81-2) IR1
Product Name3-Methylbenzylamine
CAS100-81-2
Molecular FormulaC8H11N
Molecular Weight121.18
InChIInChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
InChIKey RGXUCUWVGKLACF-UHFFFAOYSA-N
SmilesC1(CN)=CC=CC(C)=C1
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MassMS-IW-3644 m-methylbenzylamine C8H11N (Mass of molecular ion: 121)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.0 28.0 16.9 29.0 3.3 30.0 27.2 38.0 2.0 39.0 11.0 40.0 1.3 41.0 3.0 42.0 1.1 46.5 1.3 50.0 3.9 51.0 9.1 52.0 3.5 53.0 3.3 54.0 1.4 58.5 3.0 59.5 8.7 60.0 1.4 61.0 1.0 62.0 3.1 63.0 7.6 64.0 1.9 65.0 14.1 66.0 1.8 74.0 1.2 75.0 1.2 76.0 1.5 77.0 29.8 78.0 8.6 79.0 17.6 80.0 2.3 89.0 4.9 90.0 2.5 91.0 42.9 92.0 10.8 93.0 47.1 94.0 4.2 102.0 1.8 103.0 8.0 104.0 100.0 105.0 27.2 106.0 57.6 107.0 4.7 116.0 1.0 117.0 2.2 118.0 5.9 119.0 3.0 120.0 88.0 121.0 36.4 122.0 3.0
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H11 N 0.05 ml : 0.5 ml CDCl3 m-methylbenzylamine 
Assign. Shift(ppm)
A 7.182 B 7.083 C *1 7.054 D *1 7.019 E 3.762 F 2.317 G 1.39
Hz ppm Int.2879.03 7.204 112 2871.58 7.186 259 2864.01 7.167 173 2831.54 7.086 213 2830.93 7.084 238 2830.32 7.082 220 2829.22 7.080 169 2823.36 7.065 132 2822.75 7.064 155 2822.14 7.062 156 2821.66 7.061 136 2821.04 7.059 111 2815.80 7.046 101 2815.19 7.045 117 2814.58 7.043 120 2814.09 7.042 109 2813.48 7.040 91 2809.20 7.030 139 2808.59 7.028 142 2801.76 7.011 110 2801.15 7.010 115 1503.78 3.763 660 926.03 2.318 1000 554.20 1.387 307
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1H NMR 89.56 MHz C8 H11 N 0.04 ml : 0.5 ml CDCl3 m-methylbenzylamine Assign. Shift(ppm)
A 7.19 B 7.10 C *1 7.06 D *1 7.03 E 3.780 F 2.326 G 1.62
Hz ppm Int.653.38 7.296 33 646.75 7.222 58 645.13 7.204 99 642.00 7.169 41 640.38 7.151 71 638.56 7.130 272 635.19 7.093 419 634.63 7.087 434 630.63 7.042 82 630.06 7.036 91 629.44 7.029 82 628.88 7.022 63 628.19 7.015 56 627.56 7.008 56 627.00 7.001 49 626.38 6.994 42 625.06 6.980 54 623.13 6.958 32 338.56 3.781 455 208.38 2.327 1000 145.25 1.622 291
in CDCl3
liquid film
