1,3-Dimethylbarbituric acid(769-42-6) IR2
Product Name1,3-Dimethylbarbituric acid
CAS769-42-6
Molecular FormulaC6H8N2O3
Molecular Weight156.14
InChIInChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
InChIKey VVSASNKOFCZVES-UHFFFAOYSA-N
SmilesC1(=O)N(C)C(=O)CC(=O)N1C
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MassMS-IW-9155 1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione C6H8N2O3 (Mass of molecular ion: 156)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
14.0 1.2 15.0 4.4 27.0 1.2 28.0 11.2 29.0 3.0 30.0 18.3 31.0 2.9 41.0 3.5 42.0 100.0 43.0 20.7 44.0 2.0 55.0 1.5 56.0 12.7 57.0 1.9 58.0 13.7 69.0 7.4 70.0 5.8 71.0 27.6 72.0 1.5 87.0 1.1 98.0 3.3 99.0 10.9 100.0 2.4 128.0 6.5 129.0 5.3 156.0 71.6 157.0 7.0
parameter in CDCl3
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1H NMR 300 MHz C6 H8 N2 O3 0.040 g : 0.5 ml CDCl3 1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione 
Parameter ppm Hz
D(A) 3.689 D(B) 3.306
Hz ppm Int.1106.70 3.689 333 991.80 3.306 1000
in CDCl3
KBr disc
nujol mull
