Allylacetic acid (591-80-0) MS
Product NameAllylacetic acid
CAS591-80-0
Molecular FormulaC5H8O2
Molecular Weight100.12
InChIInChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKey HVAMZGADVCBITI-UHFFFAOYSA-N
SmilesC(O)(=O)CCC=C
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MassMS-NW-5391 4-pentenoic acid C5H8O2 (Mass of molecular ion: 100)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.0 15.0 2.2 18.0 3.4 26.0 8.0 27.0 38.6 28.0 17.0 29.0 36.6 30.0 1.8 31.0 2.6 37.0 2.1 38.0 4.2 39.0 43.4 40.0 4.8 41.0 52.0 42.0 9.0 43.0 29.5 44.0 4.2 45.0 12.3 46.0 1.0 49.0 1.5 50.0 5.1 51.0 5.9 52.0 2.5 53.0 15.9 54.0 40.7 55.0 100.0 56.0 20.1 57.0 12.9 58.0 24.7 59.0 1.3 60.0 10.2 67.0 1.7 71.0 2.4 72.0 2.0 73.0 5.7 79.0 1.3 80.0 1.3 81.0 3.4 82.0 12.6 83.0 4.9 85.0 2.5 94.0 1.0 95.0 2.6 97.0 1.2 98.0 1.0 99.0 4.7 100.0 21.8 101.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H8 O2 0.04 ml : 0.5 ml CDCl3 4-pentenoic acid 
Assign. Shift(ppm)
A 11.36 B 5.82 C 5.07 D 5.02 E 2.71 to 2.16
Hz ppm Int.1017.53 11.362 120 1017.19 11.358 121 1016.85 11.354 121 537.56 6.003 82 535.08 5.975 30 533.72 5.960 42 532.26 5.944 39 531.41 5.934 37 527.65 5.892 111 526.45 5.879 66 525.09 5.863 62 521.67 5.825 52 520.21 5.809 143 518.68 5.792 47 518.25 5.787 40 517.74 5.781 36 516.37 5.766 73 514.58 5.746 85 512.35 5.721 34 510.39 5.699 199 508.59 5.679 69 507.91 5.672 43 506.37 5.654 34 504.32 5.632 69 465.27 5.196 67 463.73 5.178 199 463.22 5.173 168 461.85 5.157 317 461.17 5.150 151 460.49 5.142 111 458.61 5.121 37 456.64 5.099 113 455.44 5.086 308 454.68 5.077 189 453.56 5.065 184 452.97 5.058 91 447.92 5.002 67 446.47 4.986 202 445.62 4.976 310 444.59 4.965 347 443.65 4.954 201 232.25 2.594 40 227.38 2.539 92 223.54 2.496 30 222.17 2.481 83 221.14 2.470 337 220.37 2.461 500 219.35 2.450 896 218.66 2.442 1000 217.04 2.424 583 214.90 2.400 377 214.14 2.392 308 213.11 2.380 165 212.26 2.371 152 211.57 2.363 118 210.80 2.354 197 209.09 2.335 116 207.73 2.320 44 205.42 2.294 38 203.97 2.278 52 202.43 2.261 51
in CDCl3
liquid film
4880 A,200 M,powder
