5-ETHYL-5-P-TOLYLBARBITURIC ACID 99+%(52584-39-1) 13C NMR
Product Name5-ETHYL-5-P-TOLYLBARBITURIC ACID 99+%
CAS52584-39-1
Molecular FormulaC13H14N2O3
Molecular Weight246.26
InChIInChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)
InChIKey ZYJDWGKPBQDCBX-UHFFFAOYSA-N
SmilesC1(=O)NC(=O)C(CC)(C2=CC=C(C)C=C2)C(=O)N1
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MassMS-NW-6625 5-ethyl-5-(p-tolyl)barbituric acid C13H14N2O3 (Mass of molecular ion: 246)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.8 27.0 4.9 28.0 2.0 29.0 3.2 39.0 7.6 41.0 2.2 43.0 1.1 44.0 2.4 50.0 2.7 51.0 7.5 52.0 2.2 53.0 2.5 57.0 1.3 57.5 6.4 58.0 2.8 58.5 5.6 62.0 1.7 63.0 5.4 64.0 5.2 64.5 1.6 65.0 12.1 66.0 1.0 70.0 2.5 72.5 3.6 74.0 1.4 75.0 2.0 76.0 2.1 77.0 8.5 78.0 3.0 79.0 1.9 80.0 1.8 87.0 1.0 89.0 3.7 90.0 2.0 91.0 19.3 92.0 11.3 93.0 1.0 102.0 3.5 103.0 6.5 104.0 3.4 105.0 3.8 106.0 1.2 108.0 1.2 115.0 13.5 116.0 7.8 117.0 26.1 118.0 15.2 119.0 10.9 120.0 1.4 127.0 1.3 128.0 3.1 129.0 5.0 130.0 3.2 131.0 9.0 132.0 13.2 133.0 2.1 146.0 14.3 147.0 6.0 157.0 4.2 158.0 3.4 159.0 1.6 160.0 14.8 161.0 2.1 174.0 7.8 175.0 16.7 176.0 2.9 186.0 2.9 188.0 5.8 189.0 2.1 190.0 1.7 199.0 1.2 200.0 1.2 201.0 2.5 203.0 5.2 217.0 23.7 218.0 100.0 219.0 12.8 220.0 1.4 229.0 2.9 231.0 3.3 246.0 59.9 247.0 9.3 248.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C13 H14 N2 O3 0.043 g : 0.5 ml CDCl3 5-ethyl-5-(p-tolyl)barbituric acid 
Assign. Shift(ppm)
A 8.64 B 7.21 C 7.18 D 2.455 E 2.318 F 0.982
Hz ppm Int.773.44 8.637 112 654.38 7.307 74 653.31 7.295 50 651.31 7.273 38 648.44 7.241 72 645.50 7.208 683 644.50 7.197 368 643.31 7.184 531 640.31 7.150 63 637.63 7.120 31 637.00 7.113 34 634.56 7.086 47 634.19 7.082 49 634.06 7.080 49 231.31 2.583 48 223.81 2.499 180 221.50 2.474 33 216.56 2.419 205 207.69 2.320 1000 94.81 1.059 244 87.75 0.980 568 80.31 0.897 194
in CDCl3
KBr disc
nujol mull
