2-Ethylhexyl 3-Mercaptopropionate(50448-95-8) MS
Product Name2-Ethylhexyl 3-Mercaptopropionate
CAS50448-95-8
Molecular FormulaC11H22O2S
Molecular Weight218.36
InChIInChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3
InChIKey SUODCTNNAKSRHB-UHFFFAOYSA-N
SmilesC(OCC(CC)CCCC)(=O)CCS
-
MassMS-IW-4056 2-ethylhexyl 3-mercaptopropionate C11H22O2S (Mass of molecular ion: 218)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 8.6 28.0 9.2 29.0 14.3 35.0 3.2 39.0 3.2 41.0 31.5 42.0 7.8 43.0 67.8 44.0 2.5 45.0 1.7 46.0 1.1 47.0 5.7 53.0 1.5 54.0 1.5 55.0 35.6 56.0 21.7 57.0 100.0 58.0 6.3 59.0 2.2 60.0 6.0 61.0 34.1 62.0 1.4 63.0 1.9 67.0 1.7 68.0 1.9 69.0 16.5 70.0 50.3 71.0 95.2 72.0 6.0 73.0 1.2 82.0 5.0 83.0 26.4 84.0 13.9 85.0 2.0 87.0 1.7 88.0 27.3 89.0 29.8 90.0 2.5 91.0 1.5 97.0 2.7 105.0 1.0 106.0 22.5 107.0 9.8 108.0 1.4 111.0 1.1 112.0 44.3 113.0 24.0 114.0 1.9 129.0 1.2 145.0 3.4 161.0 1.3 189.0 1.0 218.0 1.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C11 H22 O2 S 0.05 ml : 0.5 ml CDCl3 2-ethylhexyl 3-mercaptopropionate 
Assign. Shift(ppm)
A *1 4.042 B *1 4.022 C 2.772 D 2.656 E 1.637 F 1.583 G 1.365 J 1.31 K 1.29 L 0.897
Hz ppm Int.1620.85 4.056 32 1615.60 4.043 253 1613.53 4.038 251 1609.86 4.029 253 1607.54 4.023 250 1602.54 4.010 33 1596.68 3.996 31 1120.61 2.804 79 1119.63 2.802 82 1112.92 2.785 253 1111.21 2.781 89 1106.81 2.770 162 1106.20 2.768 193 1105.22 2.766 152 1104.49 2.764 237 1098.75 2.750 142 1097.78 2.747 141 1067.87 2.673 242 1067.26 2.671 240 1061.28 2.656 357 1054.57 2.639 128 1053.47 2.636 131 662.48 1.658 208 654.17 1.637 373 645.75 1.616 198 638.92 1.599 43 632.81 1.584 63 626.83 1.569 54 560.79 1.404 43 559.69 1.401 42 553.10 1.384 152 546.75 1.369 125 545.53 1.366 218 539.06 1.349 139 538.33 1.348 158 534.67 1.338 37 531.25 1.330 104 526.25 1.317 131 524.54 1.313 172 523.44 1.310 150 521.36 1.305 260 520.14 1.302 280 516.60 1.293 475 506.96 1.269 56 505.37 1.265 53 365.97 0.916 476 363.28 0.909 141 358.52 0.898 1000 351.07 0.879 435
in CDCl3
liquid film
