Tiglic acid(80-59-1) IR2
Product NameTiglic acid
CAS80-59-1
Molecular FormulaC5H8O2
Molecular Weight100.12
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
InChIKey UIERETOOQGIECD-ONEGZZNKSA-N
SmilesC(O)(=O)/C(/C)=C/C
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MassMS-IW-4270 (E)-2-methyl-2-butenoic acid C5H8O2 (Mass of molecular ion: 100)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.9 26.0 3.6 27.0 22.6 28.0 10.5 29.0 35.9 37.0 1.0 38.0 1.9 39.0 25.6 40.0 2.0 41.0 14.1 42.0 1.4 43.0 7.7 44.0 1.1 45.0 9.0 49.0 1.0 50.0 4.4 51.0 5.1 52.0 2.0 53.0 16.3 54.0 23.8 55.0 86.9 56.0 9.6 57.0 5.6 58.0 1.6 60.0 1.7 67.0 1.0 69.0 1.2 71.0 1.7 72.0 2.8 73.0 1.8 81.0 2.5 82.0 22.2 83.0 10.7 85.0 29.1 86.0 1.3 99.0 3.8 100.0 100.0 101.0 7.9
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C5 H8 O2 0.042 g : 0.5 ml CDCl3 (E)-2-methyl-2-butenoic acid 
Assign. Shift(ppm)
A 12. B 7.018 C 1.836 D 1.83
Hz ppm Int.2816.00 7.047 20 2814.90 7.044 25 2810.32 7.032 39 2808.86 7.029 75 2807.94 7.026 66 2806.48 7.023 37 2803.55 7.016 39 2802.08 7.012 72 2801.17 7.010 65 2799.52 7.005 22 2798.42 7.003 22 2796.22 6.997 23 2794.94 6.994 28 736.51 1.843 379 735.23 1.840 509 733.95 1.837 1000 728.09 1.822 182 726.99 1.820 332 725.89 1.817 276
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1H NMR 89.56 MHz C5 H8 O2 0.046 g : 0.5 ml CDCl3 (E)-2-methyl-2-butenoic acid Assign. Shift(ppm)
A 11.97 B 7.012 C 1.85 D 1.82
Hz ppm Int.1072.20 11.972 50 1071.72 11.967 51 1071.56 11.965 51 638.26 7.127 30 634.69 7.087 30 632.78 7.066 96 631.20 7.048 102 629.69 7.031 61 626.99 7.001 63 626.12 6.992 36 625.48 6.984 100 623.90 6.967 105 622.15 6.947 39 618.42 6.906 33 167.50 1.871 293 166.47 1.859 722 166.07 1.855 759 164.96 1.842 1000 164.40 1.836 927 161.31 1.802 293 160.36 1.791 552 159.25 1.779 362
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
