Ethyl 4-(butylamino)benzoate(94-32-6) MS
Product NameEthyl 4-(butylamino)benzoate
CAS94-32-6
Molecular FormulaC13H19NO2
Molecular Weight221.3
InChIInChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3
InChIKey GTXRSQYDLPYYNW-UHFFFAOYSA-N
SmilesC(OCC)(=O)C1=CC=C(NCCCC)C=C1
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MassMS-IW-5483 ethyl p-(butylamino)benzoate C13H19NO2 (Mass of molecular ion: 221)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.3 28.0 4.2 29.0 2.4 32.0 1.1 39.0 1.0 41.0 1.3 52.5 1.0 65.0 3.4 66.5 1.5 76.0 1.5 77.0 2.8 78.0 1.5 79.0 1.5 91.0 2.0 92.0 4.1 104.0 2.5 105.0 4.8 106.0 2.6 118.0 1.2 119.0 1.0 120.0 2.2 132.0 1.9 134.0 1.1 150.0 25.8 151.0 2.3 176.0 13.8 177.0 2.2 178.0 100.0 179.0 11.5 180.0 1.0 221.0 26.0 222.0 4.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H19 N O2 0.047 g : 0.5 ml CDCl3 ethyl p-(butylamino)benzoate 
Assign. Shift(ppm)
A 7.860 B 6.531 C 4.307 D 4.1 E 3.141 F 1.595 G 1.417 J 1.352 K 0.951
Hz ppm Int.3148.68 7.879 57 3146.12 7.873 414 3144.04 7.867 147 3141.97 7.862 37 3139.16 7.855 141 3137.08 7.850 462 3134.64 7.844 70 2617.31 6.550 57 2614.87 6.543 386 2612.92 6.539 138 2607.91 6.526 129 2605.96 6.521 398 2603.39 6.515 61 1732.18 4.335 150 1724.98 4.317 474 1717.90 4.299 484 1710.69 4.281 162 1262.57 3.160 180 1255.37 3.142 296 1248.29 3.124 193 652.95 1.634 43 645.87 1.617 117 643.68 1.611 59 638.55 1.598 177 636.23 1.592 89 631.23 1.580 141 623.66 1.561 68 584.96 1.464 39 577.64 1.446 118 570.07 1.427 175 562.26 1.407 175 559.08 1.399 41 558.11 1.397 47 555.05 1.389 115 551.88 1.381 44 547.49 1.370 519 540.41 1.353 1000 536.13 1.342 47 533.20 1.335 496 387.21 0.969 423 379.88 0.951 855 372.56 0.933 377
in CDCl3
KBr disc
nujol mull
