trans-3-Hexenoic acid(1577-18-0) MS
Product Nametrans-3-Hexenoic acid
CAS1577-18-0
Molecular FormulaC6H10O2
Molecular Weight114.14
InChIInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
InChIKey XXHDAWYDNSXJQM-ONEGZZNKSA-N
SmilesC(O)(=O)C/C=C/CC
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MassMS-NW-3273 trans-3-hexenoic acid C6H10O2 (Mass of molecular ion: 114)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.6 18.0 1.6 26.0 4.2 27.0 31.1 28.0 3.4 29.0 28.9 31.0 2.8 37.0 2.2 38.0 5.0 39.0 39.3 40.0 8.4 41.0 100.0 42.0 31.1 43.0 15.1 44.0 1.7 45.0 12.5 50.0 3.5 51.0 4.7 52.0 2.1 53.0 16.2 54.0 10.2 55.0 77.2 56.0 4.5 57.0 21.1 58.0 3.4 59.0 3.4 60.0 44.2 61.0 1.8 62.0 1.2 63.0 1.4 65.0 2.3 66.0 1.3 67.0 11.7 68.0 47.5 69.0 40.7 70.0 3.0 71.0 6.6 72.0 3.1 73.0 34.7 74.0 1.5 81.0 5.4 85.0 1.6 86.0 2.2 95.0 1.5 96.0 8.6 97.0 3.3 99.0 13.8 105.0 1.0 113.0 1.0 114.0 39.1 115.0 3.0
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6 H10 O2 0.05 ml : 0.5 ml CDCl3 trans-3-hexenoic acid 
Assign. Shift(ppm)
A 10.4 B 5.631 C 5.512 D 3.067 E 2.058 F 0.993 ASSIGNED BY C-H COSY.
Hz ppm Int.2267.15 5.673 37 2262.27 5.661 38 2261.05 5.658 72 2259.83 5.655 52 2254.94 5.643 41 2253.27 5.639 46 2251.89 5.635 71 2250.67 5.632 53 2246.86 5.623 63 2245.64 5.620 129 2244.57 5.617 99 2240.75 5.607 42 2239.53 5.604 73 2238.46 5.602 56 2217.25 5.548 38 2215.88 5.545 72 2214.51 5.542 53 2210.54 5.532 75 2209.17 5.528 144 2207.64 5.524 101 2203.83 5.515 44 2202.30 5.511 78 2200.62 5.507 81 2199.10 5.503 44 2195.28 5.494 42 2193.76 5.490 84 2192.23 5.486 60 2186.89 5.473 45 2185.36 5.469 32 1231.69 3.082 118 1230.47 3.079 287 1229.25 3.076 349 1228.18 3.074 226 1224.82 3.065 140 1223.60 3.062 299 1222.38 3.059 354 1221.47 3.057 233 837.86 2.097 38 836.64 2.094 45 835.57 2.091 40 831.60 2.081 81 830.38 2.078 142 829.16 2.075 147 827.94 2.072 97 825.50 2.066 74 824.13 2.063 155 822.91 2.060 228 821.69 2.057 203 818.02 2.047 77 816.80 2.044 136 815.43 2.041 170 814.21 2.038 129 810.55 2.029 35 809.33 2.026 49 808.11 2.023 50 806.88 2.019 34 404.36 1.012 531 396.88 0.994 1000 389.40 0.975 540
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1H NMR 89.56 MHz C6 H10 O2 0.05 ml : 0.5 ml CDCl3 trans-3-hexenoic acid Assign. Shift(ppm)
A 10.32 B *1 5.61 C *1 5.53 D 3.070 E 2.06 F 0.991
Hz ppm Int.923.88 10.316 227 521.34 5.822 31 516.28 5.765 45 505.96 5.650 151 501.78 5.603 290 500.98 5.594 334 499.07 5.573 140 497.09 5.551 400 493.51 5.511 53 491.60 5.490 138 490.65 5.479 76 481.86 5.381 46 476.22 5.318 36 278.54 3.111 268 277.44 3.098 397 276.27 3.085 303 275.32 3.075 166 272.97 3.048 404 271.80 3.035 433 270.78 3.024 178 267.99 2.993 34 198.85 2.221 46 197.68 2.208 40 197.02 2.200 44 196.00 2.189 36 193.73 2.164 61 190.58 2.128 144 189.62 2.118 126 185.60 2.073 137 183.91 2.054 168 183.11 2.045 201 179.22 2.002 136 178.34 1.992 137 175.85 1.964 115 172.27 1.924 59 170.80 1.908 55 170.51 1.904 55 96.02 1.073 518 93.38 1.043 78 93.09 1.040 78 88.92 0.993 1000 84.38 0.943 89 81.23 0.907 376
in CDCl3
liquid film
