1-UNDECANETHIOL(5332-52-5) MS
Product Name1-UNDECANETHIOL
CAS5332-52-5
Molecular FormulaC11H24S
Molecular Weight188.37
InChIInChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
InChIKey CCIDWXHLGNEQSL-UHFFFAOYSA-N
SmilesC(S)CCCCCCCCCC
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MassMS-IW-7202 1-undecanethiol C11H24S (Mass of molecular ion: 188)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.2 27.0 18.0 28.0 4.6 29.0 35.5 34.0 1.7 35.0 2.6 39.0 14.2 40.0 2.7 41.0 80.1 42.0 33.1 43.0 90.2 44.0 3.8 45.0 4.9 46.0 2.0 47.0 24.0 48.0 1.0 49.0 1.1 53.0 5.8 54.0 10.7 55.0 100.0 56.0 94.5 57.0 76.9 58.0 3.4 59.0 2.2 60.0 5.5 61.0 17.9 62.0 1.3 65.0 1.0 66.0 1.4 67.0 15.5 68.0 38.9 69.0 99.8 70.0 97.7 71.0 30.0 72.0 1.5 73.0 1.4 75.0 1.2 79.0 1.2 81.0 5.0 82.0 37.8 83.0 94.5 84.0 76.2 85.0 17.1 87.0 2.8 88.0 3.7 89.0 25.7 90.0 1.5 91.0 1.4 95.0 1.2 96.0 18.7 97.0 75.5 98.0 36.8 99.0 3.8 101.0 1.0 103.0 3.1 110.0 4.5 111.0 30.4 112.0 16.6 113.0 1.7 124.0 2.7 125.0 17.4 126.0 25.6 127.0 2.6 154.0 39.8 155.0 4.9 187.0 4.1 188.0 48.5 189.0 7.1 190.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H24 S 0.05 ml : 0.5 ml CDCl3 1-undecanethiol 
Assign. Shift(ppm)
A 2.514 B 1.603 C 1.37 D 1.316 E 1.26 F 0.880
Hz ppm Int.1016.36 2.544 113 1008.91 2.525 247 1001.59 2.507 257 994.14 2.488 124 655.88 1.642 42 648.93 1.624 105 641.48 1.606 160 634.03 1.587 118 626.59 1.568 62 556.40 1.393 71 549.19 1.375 89 541.99 1.357 73 537.72 1.346 51 534.06 1.337 180 526.25 1.317 325 518.55 1.298 289 505.86 1.266 1000 358.89 0.899 179 352.29 0.882 469 345.21 0.864 209
in CDCl3
liquid film
