5-METHYL-2-PYRROLIDONE(108-27-0) IR3
Product Name5-METHYL-2-PYRROLIDONE
CAS108-27-0
Molecular FormulaC5H9NO
Molecular Weight99.13
InChIInChI=1S/C5H9NO/c1-4-2-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)
InChIKey YVIVRJLWYJGJTJ-UHFFFAOYSA-N
SmilesN1C(C)CCC1=O
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MassMS-NW-1751 5-methyl-2-pyrrolidone C5H9NO (Mass of molecular ion: 99)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.3 15.0 5.2 18.0 1.3 26.0 5.5 27.0 22.7 28.0 51.2 29.0 9.6 30.0 100.0 31.0 1.4 37.0 1.4 38.0 2.6 39.0 17.1 40.0 5.4 41.0 51.6 42.0 43.5 43.0 49.4 44.0 2.7 51.0 1.1 52.0 1.1 53.0 2.0 54.0 3.0 55.0 21.3 56.0 10.9 58.0 5.1 68.0 1.3 70.0 17.0 71.0 7.1 82.0 1.3 98.0 10.8 99.0 62.1 100.0 4.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C5 H9 N O 0.035 g : 0.5 ml CDCl3 5-methyl-2-pyrrolidone 
Assign. Shift(ppm)
A 7.31 B 3.792 C *1 2.35 D 2.34 E *1 2.27 F 1.649 G 1.230
Hz ppm Int.1524.90 3.816 58 1518.55 3.800 108 1512.08 3.784 104 1505.74 3.768 54 950.56 2.379 36 949.22 2.376 124 945.80 2.367 137 943.36 2.361 157 940.06 2.353 108 937.38 2.346 275 934.45 2.339 109 931.03 2.330 102 929.57 2.326 171 923.46 2.311 40 920.78 2.304 41 917.60 2.297 75 915.89 2.292 73 913.09 2.285 88 908.08 2.273 65 905.03 2.265 32 902.10 2.258 53 901.37 2.256 64 900.27 2.253 53 899.78 2.252 57 895.02 2.240 45 894.29 2.238 39 893.92 2.237 39 893.19 2.235 44 669.19 1.675 61 668.33 1.673 70 666.75 1.669 57 664.06 1.662 57 661.87 1.657 66 660.52 1.653 61 658.81 1.649 71 657.59 1.646 66 655.15 1.640 52 652.47 1.633 67 649.90 1.627 52 648.56 1.623 53 646.61 1.618 48 640.01 1.602 46 494.87 1.239 969 488.65 1.223 1000
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1H NMR 89.56 MHz C5 H9 N O 0.04 ml : 0.5 ml CDCl3 5-methyl-2-pyrrolidone Assign. Shift(ppm)
A 7.37 B 3.79 C *1 2.48 to 2.05 D *1 1.64 E 1.229
Hz ppm Int.342.31 3.823 70 336.00 3.752 73 217.63 2.430 106 213.19 2.381 92 212.25 2.370 265 208.88 2.333 167 208.00 2.323 278 205.63 2.297 423 204.31 2.282 105 200.44 2.239 77 197.63 2.207 76 191.50 2.139 59 156.13 1.744 69 151.69 1.694 62 149.63 1.671 92 146.19 1.633 81 145.31 1.623 59 113.13 1.264 1000 106.88 1.194 944
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
