1-Hexanethiol(111-31-9) MS
Product Name1-Hexanethiol
CAS111-31-9
Molecular FormulaC6H14S
Molecular Weight118.24
InChIInChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKey PMBXCGGQNSVESQ-UHFFFAOYSA-N
SmilesC(S)CCCCC
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MassMS-NW-3797 1-hexanethiol C6H14S (Mass of molecular ion: 118)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.0 27.0 15.8 28.0 3.6 29.0 15.0 35.0 1.9 39.0 9.3 40.0 1.7 41.0 34.6 42.0 31.8 43.0 47.8 44.0 1.7 45.0 4.2 46.0 2.3 47.0 14.6 48.0 1.1 53.0 1.9 54.0 2.9 55.0 34.7 56.0 100.0 57.0 6.8 59.0 1.6 60.0 2.0 61.0 9.6 62.0 1.0 69.0 25.2 70.0 1.9 83.0 1.1 84.0 15.9 85.0 2.2 89.0 2.8 118.0 30.1 119.0 2.2 120.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H14 S 0.04 ml : 0.5 ml CDCl3 1-hexanethiol 
Assign. Shift(ppm)
A 2.514 B 1.61 C 1.49 to 1.20 D 1.320 E 0.894
Hz ppm Int.237.25 2.650 83 236.25 2.638 91 229.44 2.562 331 222.81 2.488 360 222.25 2.482 335 214.88 2.400 188 151.31 1.690 83 149.88 1.674 87 149.38 1.668 87 145.19 1.622 136 144.00 1.608 147 143.56 1.603 151 142.56 1.592 139 141.00 1.575 116 138.75 1.550 132 137.25 1.533 166 136.69 1.527 168 135.63 1.515 147 131.63 1.470 227 130.06 1.453 205 128.19 1.432 204 125.50 1.402 741 123.94 1.384 248 123.25 1.377 245 120.81 1.349 420 119.81 1.338 457 118.00 1.318 1000 117.63 1.314 964 115.63 1.292 544 114.50 1.279 753 110.19 1.231 561 108.38 1.211 146 106.00 1.184 83 102.75 1.148 49 102.25 1.142 50 101.94 1.139 51 100.38 1.121 36 98.88 1.105 31 97.69 1.091 34 94.44 1.055 32 94.06 1.051 31 93.56 1.045 31 93.13 1.040 32 92.69 1.035 31 92.44 1.033 31 91.75 1.025 33 90.88 1.015 36 87.06 0.973 149 85.38 0.954 235 82.75 0.924 191 81.94 0.915 194 79.81 0.892 848 73.69 0.823 154 72.63 0.811 141
in CDCl3
liquid film
