pentyl toluene-4-sulphonate(4450-76-4) MS
Product Namepentyl toluene-4-sulphonate
CAS4450-76-4
Molecular FormulaC12H18O3S
Molecular Weight242.33
InChIInChI=1S/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKey KOUCTZDKTJGHSS-UHFFFAOYSA-N
SmilesC1(C)=CC=C(S(OCCCCC)(=O)=O)C=C1
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MassMS-IW-5296 pentyl p-toluenesulfonate C12H18O3S (Mass of molecular ion: 242)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 5.9 28.0 2.1 29.0 9.4 39.0 10.1 40.0 1.4 41.0 17.9 42.0 20.1 43.0 16.0 49.0 1.3 50.0 1.3 51.0 3.3 52.0 1.0 53.0 1.5 55.0 26.8 56.0 1.8 57.0 2.2 62.0 1.0 63.0 4.6 64.0 1.5 65.0 24.8 66.0 1.5 68.0 1.0 69.0 11.6 70.0 91.8 71.0 11.3 77.0 3.3 79.0 2.7 87.0 1.3 89.0 5.9 90.0 4.8 91.0 99.4 92.0 18.0 93.0 2.7 107.0 8.9 108.0 7.1 109.0 1.2 139.0 1.7 155.0 58.5 156.0 5.8 157.0 5.3 172.0 24.2 173.0 100.0 174.0 9.7 175.0 5.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H18 O3 S 0.04 ml : 0.5 ml CDCl3 pentyl p-toluenesulfonate 
Assign. Shift(ppm)
A 7.785 B 7.351 C 4.018 D 2.441 E 1.633 F 1.28 G 1.25 J 0.845
Hz ppm Int.3115.60 7.796 380 3107.30 7.776 406 2942.50 7.363 294 2941.89 7.362 340 2933.84 7.342 303 2933.23 7.340 285 1612.30 4.035 295 1605.83 4.019 568 1599.24 4.002 303 975.83 2.442 1000 666.75 1.669 38 660.16 1.652 116 652.95 1.634 171 645.75 1.616 138 639.04 1.599 52 519.90 1.301 55 518.43 1.298 51 516.72 1.293 91 511.11 1.279 204 507.32 1.270 300 503.78 1.261 292 500.37 1.253 177 496.70 1.243 107 495.12 1.239 86 490.11 1.227 51 344.73 0.863 276 341.55 0.855 89 337.77 0.846 567 330.44 0.827 208
in CDCl3
