Isobutylmercaptan(513-44-0) IR1
Product NameIsobutylmercaptan
CAS513-44-0
Molecular FormulaC4H10S
Molecular Weight90.19
InChIInChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKey BDFAOUQQXJIZDG-UHFFFAOYSA-N
SmilesC(S)C(C)C
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MassMS-NW-3789 2-methyl-1-propanethiol C4H10S (Mass of molecular ion: 90)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.6 18.0 1.4 26.0 1.6 27.0 27.4 28.0 4.7 29.0 24.1 32.0 1.9 33.0 1.0 34.0 1.0 37.0 1.3 38.0 2.7 39.0 22.1 40.0 4.0 41.0 100.0 42.0 12.5 43.0 87.9 44.0 3.1 45.0 11.2 46.0 12.1 47.0 37.6 48.0 33.9 49.0 10.4 50.0 2.4 51.0 1.2 53.0 2.0 55.0 11.1 56.0 71.1 57.0 36.1 58.0 1.7 59.0 2.4 61.0 2.2 71.0 1.2 73.0 1.0 75.0 6.9 76.0 1.2 89.0 1.0 90.0 64.5 91.0 3.6 92.0 2.9 178.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H10 S 0.04 ml : 0.5 ml CDCl3 2-methyl-1-propanethiol 
Assign. Shift(ppm)
A 2.410 B 1.74 C 1.271 D 0.983
Hz ppm Int.224.19 2.504 119 223.50 2.496 147 217.56 2.430 317 215.63 2.408 277 209.69 2.342 181 209.13 2.336 202 168.69 1.884 26 162.44 1.814 35 161.88 1.808 33 155.56 1.737 52 149.25 1.667 47 142.75 1.594 36 121.25 1.354 168 113.31 1.266 151 112.81 1.260 162 105.06 1.174 116 92.56 1.034 24 90.75 1.014 1000 86.19 0.963 26 84.44 0.943 714
in CDCl3
liquid film
