Butanethiol(109-79-5) 13C NMR
Product NameButanethiol
CAS109-79-5
Molecular FormulaC4H10S
Molecular Weight90.19
InChIInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey WQAQPCDUOCURKW-UHFFFAOYSA-N
SmilesC(S)CCC
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MassMS-NW-3305 1-butanethiol C4H10S (Mass of molecular ion: 90)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 2.6 27.0 23.0 28.0 11.4 29.0 26.7 34.0 1.2 35.0 5.2 38.0 1.2 39.0 10.9 40.0 3.0 41.0 73.9 42.0 4.7 43.0 12.3 45.0 7.6 46.0 6.4 47.0 28.7 48.0 5.3 49.0 2.2 50.0 1.2 51.0 1.1 53.0 1.7 54.0 1.0 55.0 12.4 56.0 100.0 57.0 22.6 58.0 2.2 59.0 3.0 60.0 2.4 61.0 19.3 62.0 1.3 90.0 57.1 91.0 3.3 92.0 2.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H10 S 0.04 ml : 0.5 ml CDCl3 1-butanethiol 
Assign. Shift(ppm)
A 2.524 B 1.59 C 1.43 D 1.322 E 0.919
Hz ppm Int.238.06 2.659 83 237.06 2.647 101 236.00 2.636 46 235.38 2.629 42 230.19 2.571 335 228.00 2.546 63 225.31 2.516 92 223.69 2.498 307 222.88 2.489 356 218.00 2.435 47 216.31 2.416 165 215.63 2.408 154 157.00 1.754 50 154.06 1.721 39 152.69 1.705 56 150.94 1.686 115 148.63 1.660 112 144.69 1.616 166 143.50 1.603 178 142.75 1.594 187 140.63 1.571 230 137.25 1.533 259 136.50 1.525 272 135.50 1.513 225 134.19 1.499 189 133.31 1.489 289 132.44 1.479 134 131.50 1.469 160 130.94 1.463 191 130.25 1.455 201 129.88 1.451 207 128.56 1.436 165 127.50 1.424 101 125.44 1.401 573 123.63 1.381 117 121.69 1.359 177 120.44 1.345 60 119.38 1.333 63 118.00 1.318 510 117.56 1.313 485 116.31 1.299 99 115.31 1.288 133 113.19 1.264 39 110.13 1.230 402 88.38 0.987 407 87.63 0.979 365 85.56 0.956 123 84.19 0.941 73 83.13 0.929 79 81.69 0.913 1000 79.81 0.892 208 79.06 0.883 207 75.50 0.844 150 74.25 0.830 178 72.56 0.811 95
in CDCl3
liquid film
