2'-Methylacetoacetanilide(93-68-5) 13C NMR
Product Name2'-Methylacetoacetanilide
CAS93-68-5
Molecular FormulaC11H13NO2
Molecular Weight191.23
InChIInChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
InChIKey TVZIWRMELPWPPR-UHFFFAOYSA-N
SmilesC(NC1=CC=CC=C1C)(=O)CC(=O)C
-
MassMS-NW-0314 2'-methylacetoacetanilide C11H13NO2 (Mass of molecular ion: 191)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.0 27.0 1.6 39.0 3.3 43.0 24.4 50.0 1.1 51.0 2.9 52.0 2.0 53.0 1.3 58.0 2.2 63.0 1.2 65.0 2.7 77.0 7.6 78.0 3.7 79.0 3.6 85.0 4.0 89.0 1.4 90.0 1.4 91.0 4.3 104.0 3.4 105.0 3.1 106.0 34.4 107.0 100.0 108.0 8.4 132.0 1.0 133.0 19.3 134.0 3.5 191.0 35.3 192.0 4.5
90 MHz in CDCl3
400 MHz in CDCl3
-
1H NMR 89.56 MHz C11 H13 N O2 0.042 g : 0.5 ml CDCl3 2'-methylacetoacetanilide 
Assign. Shift(ppm)
A 9.1 B 7.89 C 7.34 to 6.91 D 3.604 E 2.313
Hz ppm Int.711.88 7.949 33 704.06 7.862 34 703.25 7.853 28 702.19 7.841 31 646.88 7.223 38 646.25 7.216 37 644.19 7.193 61 641.69 7.165 75 641.25 7.161 72 639.88 7.145 71 639.25 7.138 77 637.88 7.123 129 635.75 7.099 88 631.31 7.050 23 629.69 7.031 23 322.75 3.604 269 207.13 2.313 1000 202.31 2.259 28
-
1H NMR 399.65 MHz C11 H13 N O2 0.040 g : 0.5 ml CDCl3 2'-methylacetoacetanilide Assign. Shift(ppm)
A 9.17 B 7.874 C 7.18 D 7.17 E 7.060 F 3.590 G 2.306 J 2.298
Hz ppm Int.3665.41 9.172 37 3152.34 7.888 100 3144.41 7.868 103 3143.07 7.865 80 2877.93 7.202 55 2871.34 7.185 185 2863.89 7.166 179 2828.25 7.077 74 2827.15 7.075 75 2820.80 7.059 105 2813.35 7.040 42 2812.13 7.037 41 1435.06 3.591 603 921.88 2.307 808 918.70 2.299 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
