ALLYLUREA(557-11-9) IR2
Molecular FormulaC4H8N2O
Molecular Weight100.12
InChIInChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChIKey VPJDULFXCAQHRC-UHFFFAOYSA-N
SmilesN(CC=C)C(N)=O
-
MassMS-NW-0243 allylurea C4H8N2O (Mass of molecular ion: 100)
Source Temperature: 150 °C Sample Temperature: 0 °C Direct, 75 eV
16.0 1.2 17.0 2.7 18.0 1.7 26.0 2.4 27.0 5.6 28.0 23.6 29.0 4.5 30.0 36.6 31.0 1.0 38.0 2.1 39.0 11.0 40.0 1.6 41.0 12.4 42.0 1.8 43.0 2.1 44.0 19.7 45.0 1.6 52.0 1.4 54.0 5.6 55.0 2.3 56.0 62.2 57.0 100.0 58.0 4.1 60.0 2.5 85.0 1.4 100.0 6.6
90 MHz in CDCl3
400 MHz in CDCl3
-
1H NMR 89.56 MHz C4 H8 N2 O 0.044 g : 0.5 ml CDCl3 allylurea 
Assign. Shift(ppm)
A 5.83 B 5.23 C 5.13 D 4.4 E 3.78
Hz ppm Int.544.69 6.082 102 540.38 6.034 88 539.50 6.024 184 539.31 6.022 184 538.63 6.015 89 535.56 5.980 92 535.13 5.976 130 534.44 5.968 164 533.63 5.959 83 530.81 5.927 90 529.50 5.913 243 528.25 5.899 121 527.81 5.894 175 527.38 5.889 160 526.56 5.880 98 525.75 5.871 81 525.44 5.867 82 524.50 5.857 159 523.94 5.851 141 522.25 5.832 326 521.31 5.821 123 520.69 5.814 84 519.75 5.804 85 519.44 5.800 89 518.50 5.790 128 517.31 5.777 280 516.06 5.763 115 515.31 5.754 92 514.88 5.749 113 514.19 5.742 99 513.56 5.735 122 512.44 5.722 412 511.00 5.706 99 510.69 5.703 82 509.69 5.692 80 509.13 5.685 75 508.13 5.674 103 507.44 5.666 229 506.06 5.651 82 478.81 5.347 78 478.38 5.342 100 477.38 5.331 220 475.81 5.313 544 474.31 5.297 675 472.75 5.279 331 471.38 5.264 118 471.06 5.260 130 470.63 5.255 106 469.56 5.243 93 469.19 5.239 89 468.38 5.230 104 467.75 5.223 133 466.44 5.209 345 465.13 5.194 598 463.56 5.176 566 462.31 5.163 272 461.38 5.152 167 460.19 5.139 219 458.69 5.122 406 457.06 5.104 455 456.94 5.103 455 455.25 5.084 551 453.69 5.066 469 452.13 5.049 240 450.50 5.031 89 450.19 5.027 99 449.69 5.022 77 393.94 4.399 306 346.06 3.865 79 345.75 3.861 84 345.00 3.853 132 344.50 3.847 178 342.94 3.830 604 341.63 3.815 976 340.13 3.798 701 337.94 3.774 705 336.38 3.756 1000 335.06 3.742 670 334.75 3.738 673 332.63 3.715 261 331.88 3.706 228 331.56 3.703 213 330.75 3.694 214 330.19 3.687 204 329.25 3.677 179 328.38 3.667 144 327.75 3.660 136 327.25 3.654 127 326.69 3.648 120 326.00 3.641 117 325.69 3.637 111 325.00 3.629 93 324.69 3.626 90 324.25 3.621 74 322.69 3.604 80
-
1H NMR 399.65 MHz C4 H8 N2 O 0.041 g : 0.5 ml CDCl3 allylurea Assign. Shift(ppm)
A 5.846 B 5.43 C 5.211 D 5.117 E 4.87 F 3.771 J(A,C)=17.1HZ. J(A,D)=10.2HZ.
Hz ppm Int.2355.96 5.896 193 2354.49 5.892 37 2353.76 5.890 37 2353.39 5.889 37 2352.91 5.888 40 2352.05 5.886 56 2350.71 5.882 399 2348.63 5.877 43 2348.02 5.876 47 2345.58 5.870 309 2343.75 5.865 47 2343.38 5.864 47 2343.14 5.863 47 2342.77 5.863 50 2340.45 5.857 435 2338.87 5.853 239 2337.40 5.849 50 2335.08 5.843 246 2333.50 5.839 465 2331.67 5.835 40 2330.20 5.831 47 2328.37 5.827 339 2326.66 5.822 37 2324.71 5.817 50 2323.24 5.814 468 2317.87 5.800 219 2167.48 5.424 156 2097.41 5.249 43 2097.17 5.248 43 2096.80 5.247 43 2096.19 5.246 47 2095.83 5.245 50 2092.77 5.237 226 2091.06 5.233 478 2089.60 5.229 485 2087.89 5.225 223 2085.82 5.220 53 2085.21 5.218 50 2084.35 5.216 40 2083.74 5.214 43 2083.50 5.214 43 2082.28 5.211 37 2082.03 5.210 37 2080.81 5.207 37 2080.57 5.206 37 2080.20 5.206 37 2079.47 5.204 40 2078.49 5.201 50 2075.56 5.194 199 2073.85 5.190 419 2072.39 5.186 419 2070.68 5.182 189 2068.48 5.176 43 2068.12 5.175 40 2060.79 5.157 37 2058.72 5.152 40 2058.11 5.150 43 2057.25 5.148 43 2056.40 5.146 47 2056.15 5.145 47 2055.18 5.143 56 2052.00 5.135 236 2050.54 5.131 498 2049.07 5.128 492 2047.61 5.124 226 2044.56 5.116 60 2041.75 5.109 213 2040.28 5.106 452 2038.82 5.102 445 2037.35 5.098 196 1943.85 4.864 392 1523.19 3.812 37 1522.46 3.810 40 1522.09 3.809 43 1521.73 3.808 47 1521.36 3.807 47 1521.00 3.806 47 1520.14 3.804 60 1519.65 3.803 56 1519.17 3.802 56 1518.68 3.801 63 1517.94 3.799 66 1514.04 3.789 402 1512.45 3.785 668 1510.74 3.781 449 1508.30 3.775 625 1506.84 3.771 1000 1505.37 3.767 621 1502.93 3.761 419 1501.22 3.757 618 1499.51 3.753 355 1497.07 3.746 47 1496.70 3.746 43 1496.22 3.744 37
in CDCl3
KBr disc
nujol mull
