ALLYL ISOPROPYL ACETYLUREA(528-92-7) 13C NMR
Product NameALLYL ISOPROPYL ACETYLUREA
CAS528-92-7
Molecular FormulaC9H16N2O2
Molecular Weight184.24
InChIInChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)
InChIKey KSUUMAWCGDNLFK-UHFFFAOYSA-N
SmilesC(NC(N)=O)(=O)C(C(C)C)CC=C
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MassMS-IW-3260 (2-isopropyl-4-pentenoyl)urea C9H16N2O2 (Mass of molecular ion: 184)
Source Temperature: 190 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.7 27.0 13.6 28.0 4.8 29.0 9.0 30.0 1.9 39.0 19.7 40.0 2.6 41.0 40.5 42.0 4.8 43.0 25.3 44.0 58.9 45.0 1.6 51.0 2.5 52.0 1.8 53.0 13.4 54.0 11.9 55.0 81.2 56.0 24.8 57.0 6.0 58.0 3.8 59.0 1.7 60.0 2.5 61.0 50.0 62.0 1.0 65.0 1.4 67.0 6.3 68.0 3.5 69.0 14.5 70.0 4.8 71.0 1.3 72.0 3.6 73.0 2.1 77.0 1.8 79.0 3.6 80.0 3.1 81.0 69.5 82.0 45.1 83.0 25.9 84.0 3.7 85.0 1.0 86.0 11.7 87.0 4.6 95.0 2.4 96.0 16.5 97.0 9.4 98.0 38.3 99.0 32.6 100.0 5.6 101.0 11.3 102.0 2.9 109.0 13.6 110.0 1.3 114.0 15.0 115.0 2.2 123.0 1.6 124.0 27.3 125.0 3.8 126.0 11.8 127.0 1.8 129.0 2.9 141.0 93.3 142.0 100.0 143.0 15.2 144.0 1.5 156.0 1.4 169.0 11.4 170.0 1.1 184.0 6.6 185.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H16 N2 O2 0.045 g : 0.5 ml DMSO-d6 (2-isopropyl-4-pentenoyl)urea 
Assign. Shift(ppm)
A *1 10.14 B *1 7.86 C *1 7.21 D 5.687 E 5.025 F 4.969 G 2.30 J 2.24 to 2.20 K 1.763 L *2 0.892 M *2 0.866 J(D,E)=17.1HZ J(D,F)=10.2HZ J(D,J)=6.7HZ
Hz ppm Int.4052.89 10.142 158 3139.95 7.857 89 2882.23 7.212 106 2294.16 5.741 42 2287.45 5.724 88 2283.94 5.715 52 2280.73 5.707 47 2277.07 5.698 140 2270.36 5.681 146 2266.69 5.672 59 2263.49 5.664 55 2260.13 5.656 108 2253.42 5.639 50 2017.06 5.048 156 2015.08 5.043 190 2013.55 5.039 88 2001.19 5.008 60 1999.82 5.004 142 1997.83 4.999 175 1996.46 4.996 80 1992.03 4.985 189 1990.81 4.982 156 1989.90 4.980 170 1981.81 4.959 177 1980.74 4.957 147 1979.68 4.954 161 924.07 2.313 68 917.66 2.297 93 910.49 2.279 66 907.59 2.271 53 900.57 2.254 38 893.86 2.237 115 889.43 2.226 117 886.69 2.219 188 885.47 2.216 211 883.94 2.212 199 878.60 2.199 134 877.53 2.196 139 715.18 1.790 76 708.47 1.773 129 701.60 1.756 131 694.73 1.739 81 360.11 0.902 958 353.39 0.885 948 349.58 0.875 1000 342.86 0.858 941
in DMSO-d6
KBr disc
nujol mull
