N-BUTYL METHYL SULFIDE(628-29-5) 1H NMR
Product NameN-BUTYL METHYL SULFIDE
CAS628-29-5
Molecular FormulaC5H12S
Molecular Weight104.21
InChIInChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
InChIKey WCXXISMIJBRDQK-UHFFFAOYSA-N
SmilesC(SC)CCC
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MassMS-NW-3927 butyl methyl sulfide C5H12S (Mass of molecular ion: 104)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.8 26.0 1.9 27.0 19.1 28.0 6.1 29.0 24.5 35.0 6.4 39.0 9.6 40.0 1.8 41.0 47.7 42.0 2.3 43.0 2.6 45.0 10.9 46.0 7.3 47.0 18.5 48.0 21.6 49.0 13.2 50.0 1.7 51.0 1.3 53.0 1.8 55.0 12.0 56.0 77.8 57.0 17.9 58.0 1.9 59.0 3.5 60.0 1.4 61.0 100.0 62.0 12.6 63.0 4.9 75.0 19.3 76.0 1.3 89.0 5.7 90.0 1.1 103.0 1.1 104.0 61.5 105.0 3.9 106.0 3.0 146.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H12 S 0.04 ml : 0.5 ml CDCl3 butyl methyl sulfide 
Assign. Shift(ppm)
A 2.49 B 2.092 C 1.56 D 1.42 E 0.92
Hz ppm Int.230.50 2.574 89 223.50 2.496 211 216.69 2.420 177 187.38 2.093 1000 151.50 1.692 31 149.50 1.670 78 147.25 1.645 79 143.75 1.606 96 143.31 1.601 100 142.19 1.588 130 141.38 1.579 116 139.75 1.561 189 136.06 1.520 215 135.38 1.512 187 134.94 1.507 200 132.25 1.477 244 131.31 1.467 109 129.94 1.451 174 127.94 1.429 134 126.94 1.418 74 125.06 1.397 80 124.69 1.393 81 124.25 1.388 79 123.94 1.384 79 123.31 1.377 85 122.69 1.370 81 122.06 1.363 87 121.25 1.354 88 119.88 1.339 46 119.13 1.331 44 118.31 1.322 49 115.31 1.288 69 114.88 1.283 67 113.88 1.272 39 113.44 1.267 35 109.25 1.220 36 89.13 0.996 284 88.44 0.988 251 85.94 0.960 81 82.56 0.922 663 80.25 0.897 193 77.75 0.869 74 76.38 0.853 110 75.13 0.839 130 73.38 0.820 73
in CDCl3
liquid film
