TRIETHYL 4-PHOSPHONOCROTONATEDISC 6/01(20345-62-4) 13C NMR
Product NameTRIETHYL 4-PHOSPHONOCROTONATEDISC 6/01
CAS20345-62-4
Molecular FormulaC10H19O5P
Molecular Weight250.23
InChIInChI=1S/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3
InChIKey LKGVVQTVNFFWAT-UHFFFAOYSA-N
SmilesC(OCC)(=O)C(P(OCC)(OCC)=O)=CC
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MassMS-NW-5697 ethyl 4-(diethoxyphosphoryl)crotonate C10H19O5P (Mass of molecular ion: 250)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.7 18.0 3.1 26.0 2.1 27.0 14.6 28.0 3.5 29.0 39.8 30.0 1.0 31.0 3.0 38.0 1.4 39.0 15.9 40.0 8.0 41.0 7.3 42.0 2.6 43.0 3.2 45.0 6.0 47.0 3.6 55.0 3.2 57.0 10.0 65.0 8.8 67.0 1.7 68.0 100.0 69.0 6.5 78.0 1.1 80.0 1.4 81.0 29.2 82.0 3.1 83.0 1.8 84.0 1.4 85.0 6.8 86.0 11.7 91.0 7.5 92.0 1.0 93.0 2.9 95.0 1.1 96.0 2.9 97.0 7.2 99.0 14.9 103.0 5.0 104.0 2.4 109.0 41.1 110.0 2.6 111.0 2.8 112.0 2.9 113.0 3.4 114.0 3.7 119.0 1.1 120.0 10.0 121.0 16.8 122.0 7.9 123.0 1.4 124.0 4.0 125.0 3.5 127.0 13.4 131.0 9.4 135.0 3.1 137.0 5.8 138.0 2.9 140.0 2.5 141.0 3.0 142.0 1.0 148.0 10.7 149.0 41.2 150.0 5.1 151.0 1.8 152.0 1.4 155.0 22.4 156.0 1.1 163.0 6.2 165.0 1.3 175.0 2.3 176.0 12.0 177.0 40.1 178.0 10.9 179.0 1.6 183.0 10.6 203.0 1.3 204.0 13.3 205.0 21.9 206.0 5.9 207.0 1.3 222.0 1.6 223.0 1.9 249.0 1.1 250.0 16.9 251.0 2.5
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C10 H19 O5 P 0.04 ml : 0.5 ml CDCl3 ethyl 4-(diethoxyphosphoryl)crotonate 
Assign. Shift(ppm)
A 6.888 B 5.973 C 4.19 D *1 4.13 E *1 4.12 F 2.742 G 1.333 J 1.289
Hz ppm Int.628.13 7.014 48 620.81 6.932 66 620.38 6.927 54 613.13 6.847 68 612.56 6.840 68 605.25 6.759 72 543.63 6.071 78 540.13 6.031 42 538.75 6.016 83 528.00 5.896 53 523.19 5.842 54 386.88 4.320 78 384.75 4.297 81 384.38 4.292 80 379.69 4.240 253 377.50 4.216 291 376.38 4.203 149 374.25 4.179 60 372.56 4.160 272 370.31 4.135 370 369.13 4.122 349 367.19 4.100 61 365.50 4.082 99 363.38 4.058 147 362.00 4.042 358 361.19 4.033 84 359.25 4.012 42 355.06 3.965 112 261.75 2.923 95 260.44 2.908 99 253.94 2.836 95 252.63 2.821 98 238.88 2.668 100 237.50 2.652 103 231.06 2.580 89 229.75 2.566 97 126.50 1.413 502 122.63 1.370 354 119.56 1.335 968 119.13 1.331 1000 115.56 1.291 757 112.38 1.255 450 108.38 1.211 300
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1H NMR 399.65 MHz C10 H19 O5 P 0.05 ml : 0.5 ml CDCl3 ethyl 4-(diethoxyphosphoryl)crotonate Assign. Shift(ppm)
A 6.880 B 5.976 C 4.197 D *1 4.14 E *1 4.12 F 2.768 G 1.337 J 1.293 J(A,B)=15.5HZ, J(A,F)=7.8HZ, J(A,P-31)=7.4HZ, J(B,F)=1.4HZ, J(B,P-31)=5.0HZ, J(F,P-31)=23.0HZ, J(G,P-31)=0.5HZ D AND E WERE CONFIRMED BY LAOCN PROGRAM. 90MHZ : HSP-03-790
Hz ppm Int.2769.41 6.930 35 2761.60 6.911 89 2754.15 6.892 102 2745.97 6.871 108 2738.65 6.853 95 2730.83 6.834 41 2400.02 6.006 43 2398.56 6.002 93 2397.22 5.999 47 2395.02 5.993 46 2393.55 5.990 93 2392.21 5.986 46 2384.40 5.967 45 2383.06 5.963 89 2381.59 5.960 44 2379.39 5.954 42 2378.05 5.951 88 2376.71 5.947 46 1688.48 4.225 130 1685.06 4.217 39 1681.40 4.208 361 1677.98 4.199 80 1674.19 4.190 366 1671.51 4.183 73 1670.90 4.181 85 1668.58 4.176 103 1667.11 4.172 153 1666.02 4.169 110 1664.43 4.165 73 1663.09 4.162 69 1661.50 4.158 244 1660.03 4.154 122 1658.94 4.151 242 1657.84 4.149 123 1655.88 4.144 94 1654.42 4.140 275 1652.95 4.136 263 1651.86 4.134 261 1650.76 4.131 257 1648.68 4.126 102 1647.34 4.122 156 1645.87 4.119 256 1644.90 4.116 138 1643.80 4.114 243 1641.72 4.108 71 1640.50 4.105 87 1639.40 4.103 68 1638.79 4.101 102 1636.72 4.096 96 1634.64 4.091 30 1633.54 4.088 49 1121.83 2.808 133 1120.48 2.804 136 1114.01 2.788 135 1112.55 2.784 135 1098.88 2.750 132 1097.53 2.747 137 1091.06 2.731 131 1089.60 2.727 133 550.66 1.378 38 547.97 1.372 50 545.53 1.366 72 541.87 1.356 591 541.38 1.355 593 538.45 1.348 110 537.48 1.345 113 534.79 1.339 972 534.30 1.337 1000 531.98 1.332 122 527.71 1.321 575 527.22 1.320 603 523.80 1.311 472 516.72 1.293 810 512.82 1.284 39 509.52 1.275 447
in CDCl3
liquid film
