1-Pentanethiol(110-66-7) MS
Product Name1-Pentanethiol
CAS110-66-7
Molecular FormulaC5H12S
Molecular Weight104.21
InChIInChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChIKey ZRKMQKLGEQPLNS-UHFFFAOYSA-N
SmilesC(S)CCCC
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MassMS-NW-3791 1-pentanethiol C5H12S (Mass of molecular ion: 104)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.0 26.0 1.6 27.0 16.6 28.0 3.3 29.0 24.6 35.0 2.6 38.0 1.0 39.0 11.9 40.0 2.0 41.0 35.5 42.0 100.0 43.0 26.6 45.0 5.8 46.0 3.8 47.0 17.6 48.0 1.8 49.0 1.0 53.0 1.7 54.0 1.1 55.0 52.0 56.0 4.0 57.0 4.1 58.0 1.4 59.0 2.0 60.0 2.1 61.0 13.1 62.0 1.7 69.0 2.7 70.0 47.0 71.0 5.6 104.0 41.2 105.0 2.9 106.0 2.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H12 S 0.04 ml : 0.5 ml CDCl3 1-pentanethiol 
Assign. Shift(ppm)
A 2.513 B 1.61 C 1.48 to 1.25 D 1.327 E 0.904
Hz ppm Int.237.25 2.650 104 236.19 2.638 127 229.44 2.562 405 225.44 2.518 45 222.75 2.488 491 215.56 2.407 201 214.75 2.398 238 158.44 1.770 44 155.63 1.738 45 155.06 1.732 45 154.94 1.731 45 154.50 1.726 45 153.88 1.719 58 151.81 1.696 129 150.94 1.686 122 149.13 1.666 83 148.00 1.653 85 146.00 1.631 147 144.75 1.617 187 144.00 1.608 184 142.19 1.588 134 139.69 1.560 135 138.50 1.547 154 137.75 1.539 183 137.06 1.531 210 134.81 1.506 119 133.81 1.495 125 132.06 1.475 150 130.88 1.462 164 129.25 1.444 242 125.75 1.405 937 124.94 1.396 452 123.00 1.374 386 122.38 1.367 472 120.19 1.343 366 118.31 1.322 898 117.88 1.317 874 115.25 1.287 361 114.44 1.278 334 112.81 1.260 155 111.69 1.248 145 110.44 1.234 598 108.06 1.207 97 107.38 1.199 96 105.81 1.182 53 105.50 1.178 53 102.13 1.141 57 99.50 1.111 47 89.31 0.998 84 88.19 0.985 194 87.06 0.973 318 84.69 0.946 211 83.25 0.930 209 80.81 0.903 1000 78.56 0.878 210 76.88 0.859 160 75.00 0.838 208 73.50 0.821 139 71.44 0.798 73 70.81 0.791 80
in CDCl3
liquid film
