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Propyl cyanoacetate(14447-15-5) MS
Product NamePropyl cyanoacetate
CAS14447-15-5
Molecular FormulaC6H9NO2
Molecular Weight127.14
InChIInChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3
InChIKey NLFIMXLLXGTDME-UHFFFAOYSA-N
SmilesC(OCCC)(=O)CC#N
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MassMS-IW-9149 propyl cyanoacetate C6H9NO2 (Mass of molecular ion: 127)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.7 18.0 1.0 26.0 2.5 27.0 20.5 28.0 6.3 29.0 9.9 30.0 1.2 31.0 15.0 38.0 4.1 39.0 16.8 40.0 19.1 41.0 36.0 42.0 44.4 43.0 47.9 44.0 6.2 45.0 1.5 57.0 9.9 58.0 1.2 59.0 4.4 60.0 2.0 67.0 8.6 68.0 100.0 69.0 4.0 86.0 23.3 87.0 1.4 98.0 1.1 99.0 1.8 112.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H9 N O2 0.05 ml : 0.5 ml CDCl3 propyl cyanoacetate 
Assign. Shift(ppm)
A 4.168 B 3.515 C 1.712 D 0.972
Hz ppm Int.1672.61 4.186 308 1665.89 4.169 544 1659.18 4.152 297 1405.03 3.516 1000 1400.76 3.505 31 1399.90 3.503 25 702.39 1.758 45 694.95 1.739 150 688.23 1.723 281 680.79 1.704 280 674.07 1.687 154 666.75 1.669 49 395.87 0.991 487 388.55 0.973 804 380.98 0.954 423
in CDCl3
