trans-2-Hexenoic acid(13419-69-7) IR2
Product Nametrans-2-Hexenoic acid
CAS13419-69-7
Molecular FormulaC6H10O2
Molecular Weight114.14
InChIInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
InChIKey NIONDZDPPYHYKY-SNAWJCMRSA-N
SmilesC(O)(=O)/C=C/CCC
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MassMS-NW-1420 trans-2-hexenoic acid C6H10O2 (Mass of molecular ion: 114)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.2 18.0 3.1 26.0 4.4 27.0 30.7 28.0 3.8 29.0 34.2 30.0 1.1 31.0 3.8 37.0 1.6 38.0 4.2 39.0 33.7 40.0 10.7 41.0 49.9 42.0 62.9 43.0 14.1 44.0 2.0 45.0 10.3 50.0 2.0 51.0 3.2 52.0 1.3 53.0 9.7 54.0 4.2 55.0 28.6 56.0 5.1 57.0 11.4 58.0 4.3 59.0 8.8 60.0 16.7 65.0 1.4 66.0 1.0 67.0 5.9 68.0 24.3 69.0 15.7 70.0 1.7 71.0 5.6 72.0 1.2 73.0 100.0 74.0 4.1 81.0 8.7 85.0 2.3 86.0 5.4 95.0 1.9 96.0 6.5 97.0 4.4 99.0 28.3 100.0 1.9 101.0 1.1 113.0 1.2 114.0 18.1 115.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H10 O2 0.045 g : 0.5 ml CDCl3 trans-2-hexenoic acid 
Assign. Shift(ppm)
A 12.04 B 7.088 C 5.838 D 2.20 E 1.50 F 0.95 J(B,C)=15.6HZ J(C,D)=-1.5HZ
Hz ppm Int.1078.20 12.039 171 650.44 7.263 110 643.52 7.186 219 636.60 7.109 100 634.80 7.088 135 627.88 7.011 281 620.96 6.934 135 531.24 5.932 186 529.70 5.915 444 528.16 5.898 201 515.60 5.758 145 514.06 5.740 347 512.52 5.723 147 203.03 2.267 179 201.57 2.251 204 196.28 2.192 208 195.34 2.182 234 194.74 2.175 244 193.97 2.166 191 189.27 2.114 93 188.59 2.106 101 187.73 2.097 104 187.05 2.089 103 145.95 1.630 141 140.22 1.566 99 139.11 1.554 212 138.17 1.543 157 132.36 1.478 165 131.08 1.464 251 124.07 1.386 179 91.52 1.022 524 84.77 0.947 1000 78.10 0.873 150 77.08 0.861 296 75.79 0.847 164
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
4880 A,200 M,powder
