THIOGLYCOLIC ACID N-BUTYL ESTER(10047-28-6) MS
Product NameTHIOGLYCOLIC ACID N-BUTYL ESTER
CAS10047-28-6
Molecular FormulaC6H12O2S
Molecular Weight148.22
InChIInChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
InChIKey SKGVGRLWZVRZDC-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)CS
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MassMS-NW-1208 butyl mercaptoacetate C6H12O2S (Mass of molecular ion: 148)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 2.2 15.0 2.5 18.0 3.0 26.0 2.5 27.0 23.5 28.0 6.7 29.0 99.6 30.0 2.3 31.0 6.9 39.0 12.5 40.0 1.8 41.0 93.4 42.0 13.5 43.0 9.3 44.0 2.2 45.0 11.6 46.0 15.1 47.0 56.8 48.0 3.0 49.0 2.6 53.0 1.4 55.0 16.1 56.0 100.0 57.0 95.8 58.0 4.0 61.0 1.2 64.0 1.4 71.0 1.5 73.0 1.7 74.0 20.3 75.0 21.4 76.0 1.7 77.0 1.6 89.0 14.4 91.0 1.1 92.0 29.4 93.0 12.3 94.0 1.7 101.0 2.2 105.0 2.1 119.0 2.9 148.0 9.9 149.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H12 O2 S 0.04 ml : 0.5 ml CDCl3 butyl mercaptoacetate 
Assign. Shift(ppm)
A 4.14 B 3.254 C 2.006 D 1.63 E 1.40 F 0.95
Hz ppm Int.377.69 4.218 231 371.19 4.145 604 366.69 4.095 33 364.75 4.073 323 296.06 3.306 796 287.81 3.214 1000 187.31 2.092 405 179.38 2.003 447 178.81 1.997 341 170.88 1.908 309 160.75 1.795 35 156.88 1.752 40 155.94 1.742 48 154.38 1.724 80 152.06 1.698 65 150.38 1.680 47 147.81 1.651 161 145.63 1.627 112 141.19 1.577 191 140.13 1.565 138 138.81 1.550 129 136.19 1.521 117 135.00 1.508 171 132.19 1.476 40 130.56 1.458 91 128.94 1.440 128 127.25 1.421 137 123.44 1.379 104 120.56 1.347 122 118.75 1.326 62 117.25 1.310 51 114.00 1.273 111 112.75 1.259 59 107.44 1.200 51 91.94 1.027 184 90.88 1.015 307 90.19 1.008 293 87.69 0.980 55 86.38 0.965 41 84.44 0.943 664 83.06 0.928 231 78.13 0.873 105 77.00 0.860 145 75.06 0.839 67
in CDCl3
CCl4 solution
liquid film
