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Isopropyl 2-cyanoacetate(13361-30-3) 13C NMR
Product NameIsopropyl 2-cyanoacetate
CAS13361-30-3
Molecular FormulaC6H9NO2
Molecular Weight127.14
InChIInChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
InChIKey BESQLCCRQYTQQI-UHFFFAOYSA-N
SmilesC(OC(C)C)(=O)CC#N
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MassMS-IW-9148 isopropyl cyanoacetate C6H9NO2 (Mass of molecular ion: 127)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.9 18.0 1.1 26.0 1.6 27.0 13.0 28.0 3.6 29.0 2.2 31.0 1.9 37.0 1.1 38.0 3.9 39.0 15.6 40.0 15.3 41.0 33.6 42.0 18.6 43.0 46.6 44.0 9.4 45.0 28.8 59.0 7.3 67.0 3.6 68.0 100.0 69.0 3.7 82.0 2.3 86.0 11.0 87.0 1.5 112.0 6.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H9 N O2 0.05 ml : 0.5 ml CDCl3 isopropyl cyanoacetate 
Assign. Shift(ppm)
A 5.088 B 3.472 C 1.303
Hz ppm Int.2046.26 5.121 45 2039.92 5.105 107 2033.69 5.089 142 2027.47 5.074 106 2021.12 5.058 44 1393.80 3.488 21 1392.46 3.485 33 1391.60 3.483 42 1387.82 3.473 788 523.93 1.311 1000 517.70 1.296 930
in CDCl3
