TRANS-2-HEXENAL(6728-26-3) MS
Product NameTRANS-2-HEXENAL
CAS6728-26-3
Molecular FormulaC6H10O
Molecular Weight98.14
InChIInChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
InChIKey MBDOYVRWFFCFHM-SNAWJCMRSA-N
SmilesC(=O)/C=C/CCC
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MassMS-NW-5339 trans-2-hexenal C6H10O (Mass of molecular ion: 98)
Source Temperature: 270 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 3.2 26.0 6.2 27.0 44.6 28.0 6.0 29.0 39.8 31.0 2.0 37.0 3.0 38.0 6.7 39.0 52.2 40.0 10.7 41.0 100.0 42.0 58.1 43.0 17.3 44.0 2.3 50.0 3.9 51.0 5.3 52.0 2.2 53.0 10.4 54.0 9.7 55.0 46.1 56.0 11.4 57.0 40.5 58.0 2.0 62.0 1.3 63.0 1.6 65.0 2.7 66.0 1.1 67.0 4.5 68.0 5.5 69.0 46.9 70.0 15.9 71.0 1.8 73.0 1.9 77.0 1.8 79.0 7.7 80.0 8.2 81.0 2.7 83.0 50.5 84.0 2.8 97.0 10.9 98.0 20.7 99.0 2.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H10 O 0.04 ml : 0.5 ml CDCl3 trans-2-hexenal 
Assign. Shift(ppm)
A 9.511 B 6.849 C 6.128 D 2.32 E 1.54 F 0.972 J(A,C)=7.7HZ. J(B,D)=6.7HZ. J(B,C)=15.6HZ. J(C,D)=1.4HZ.
Hz ppm Int.855.76 9.556 790 848.07 9.470 858 629.81 7.033 98 623.07 6.958 200 616.48 6.884 108 614.21 6.859 149 607.47 6.783 314 600.88 6.710 169 560.08 6.254 163 558.69 6.239 322 557.23 6.222 152 552.32 6.168 165 550.93 6.152 308 549.46 6.136 157 544.41 6.079 100 543.09 6.064 203 541.63 6.048 109 536.72 5.993 99 535.33 5.978 192 533.86 5.961 104 220.24 2.460 90 219.43 2.451 89 218.85 2.444 99 218.04 2.435 82 213.65 2.386 129 212.70 2.375 278 211.74 2.365 222 211.23 2.359 258 210.64 2.352 108 209.47 2.339 54 208.23 2.326 51 206.62 2.308 151 205.96 2.300 253 205.66 2.297 227 205.00 2.289 292 204.57 2.285 273 203.61 2.274 203 199.00 2.222 151 198.34 2.215 147 197.61 2.207 143 196.95 2.200 136 157.98 1.764 41 157.62 1.760 39 151.03 1.687 105 150.07 1.676 169 148.97 1.664 56 146.63 1.638 32 146.19 1.633 30 144.51 1.614 137 144.21 1.611 138 143.19 1.599 260 142.16 1.588 167 141.21 1.577 58 140.19 1.566 41 139.82 1.562 40 138.21 1.544 66 137.11 1.531 142 136.52 1.525 195 136.23 1.522 212 135.21 1.510 320 133.30 1.489 48 132.57 1.481 37 131.10 1.464 58 130.81 1.461 59 129.93 1.451 84 129.13 1.442 115 128.17 1.432 244 126.12 1.409 31 122.02 1.363 64 121.44 1.356 64 121.14 1.353 63 94.63 1.057 401 93.68 1.047 663 92.94 1.038 414 86.94 0.971 1000 86.13 0.962 596 85.55 0.956 303 82.03 0.916 61 80.27 0.897 207 79.39 0.887 363 78.08 0.872 214 76.03 0.849 39 74.78 0.835 30
in CDCl3
liquid film
