2-Ethylhexyl cyanoacetate (13361-34-7) IR1
Product Name2-Ethylhexyl cyanoacetate
CAS13361-34-7
Molecular FormulaC11H19NO2
Molecular Weight197.27
InChIInChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
InChIKey ZNYBQVBNSXLZNI-UHFFFAOYSA-N
SmilesC(OCC(CC)CCCC)(=O)CC#N
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MassMS-IW-7189 2-ethylhexyl cyanoacetate C11H19NO2 (Mass of molecular ion: 197)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 9.9 28.0 3.9 29.0 17.4 31.0 1.2 38.0 1.2 39.0 10.6 40.0 9.5 41.0 57.6 42.0 13.4 43.0 34.9 44.0 9.6 53.0 3.4 54.0 3.2 55.0 67.2 56.0 29.1 57.0 100.0 58.0 5.9 67.0 4.4 68.0 16.6 69.0 20.7 70.0 83.4 71.0 12.7 72.0 1.3 81.0 1.5 82.0 4.3 83.0 37.9 84.0 12.6 85.0 1.0 86.0 2.4 97.0 3.2 98.0 1.6 99.0 3.3 110.0 2.1 111.0 2.2 112.0 18.1 113.0 2.3 114.0 1.2 126.0 2.1 138.0 1.0 140.0 2.8 154.0 3.3 168.0 4.1 169.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H19 N O2 0.05 ml : 0.5 ml CDCl3 2-ethylhexyl cyanoacetate 
Assign. Shift(ppm)
A *1 4.135 B *1 4.114 C 3.492 D 1.628 E 1.382 F 1.32 G 1.30 J 0.90
Hz ppm Int.1663.57 4.163 33 1657.96 4.149 43 1652.83 4.136 251 1650.02 4.129 249 1647.09 4.122 248 1644.04 4.114 239 1639.16 4.102 38 1633.18 4.087 38 1400.27 3.504 35 1399.29 3.502 42 1395.51 3.492 1000 656.74 1.644 51 650.63 1.628 73 644.65 1.614 61 567.38 1.420 64 559.81 1.401 199 553.22 1.385 198 552.37 1.383 215 545.90 1.366 201 538.57 1.348 103 535.03 1.339 74 531.74 1.331 120 528.69 1.323 150 526.61 1.318 219 525.63 1.316 220 522.71 1.308 269 520.75 1.304 306 518.80 1.299 373 517.33 1.295 257 513.55 1.285 143 508.79 1.274 66 506.23 1.267 48 369.26 0.924 442 367.31 0.920 193 361.82 0.906 797 360.35 0.902 540 354.13 0.887 422
in CDCl3
liquid film
