3-Methyl-1-butanethiol(541-31-1) IR1
Product Name3-Methyl-1-butanethiol
CAS541-31-1
Molecular FormulaC5H12S
Molecular Weight104.21
InChIInChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey GIJGXNFNUUFEGH-UHFFFAOYSA-N
SmilesC(S)CC(C)C
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MassMS-NW-3725 3-methyl-1-butanethiol C5H12S (Mass of molecular ion: 104)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.6 26.0 1.6 27.0 21.9 28.0 3.5 29.0 22.7 34.0 1.2 35.0 3.6 38.0 1.3 39.0 14.1 40.0 2.0 41.0 39.1 42.0 39.1 43.0 44.9 44.0 1.6 45.0 6.5 46.0 3.4 47.0 26.2 48.0 1.6 49.0 1.5 50.0 1.0 51.0 1.2 53.0 3.1 54.0 2.0 55.0 100.0 56.0 6.6 57.0 7.4 58.0 1.8 59.0 2.9 60.0 5.6 61.0 29.8 62.0 2.6 63.0 1.7 69.0 3.8 70.0 97.6 71.0 10.0 104.0 26.2 105.0 1.8 106.0 1.3 206.0 1.4
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C5 H12 S 0.04 ml : 0.5 ml CDCl3 3-methyl-1-butanethiol 
Assign. Shift(ppm)
A 2.53 B 1.72 C 1.49 D 1.30 E 0.898
Hz ppm Int.238.69 2.666 59 237.88 2.657 65 230.69 2.576 140 228.81 2.555 41 223.44 2.495 196 222.31 2.483 49 221.25 2.471 44 216.25 2.415 92 215.56 2.407 71 154.38 1.724 38 148.31 1.656 39 144.88 1.618 64 143.94 1.608 85 142.13 1.587 46 141.56 1.581 45 140.50 1.569 34 138.75 1.550 92 136.81 1.528 131 135.75 1.516 92 132.44 1.479 50 131.13 1.465 40 129.69 1.449 159 123.94 1.384 230 122.31 1.366 37 116.50 1.301 184 108.81 1.215 140 83.19 0.929 1000 79.63 0.890 41 77.13 0.862 827
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1H NMR 399.65 MHz C5 H12 S 0.05 ml : 0.5 ml CDCl3 3-methyl-1-butanethiol Assign. Shift(ppm)
A 2.531 B 1.709 C 1.504 D 1.310 E 0.896 J(A,D)=7.6HZ.
Hz ppm Int.1023.19 2.561 125 1017.82 2.547 39 1016.72 2.545 92 1015.63 2.542 240 1014.53 2.539 89 1013.92 2.538 71 1013.55 2.537 74 1010.13 2.528 38 1009.16 2.526 91 1008.06 2.523 244 1006.35 2.519 73 1005.86 2.517 69 1000.37 2.504 130 697.14 1.745 39 690.43 1.728 74 683.84 1.712 94 677.12 1.695 82 670.29 1.678 45 611.57 1.531 131 605.96 1.517 65 604.86 1.514 165 604.00 1.512 185 603.03 1.509 88 602.29 1.508 73 598.63 1.498 76 596.44 1.493 193 595.34 1.490 78 589.48 1.475 98 530.88 1.329 160 523.32 1.310 283 515.75 1.291 142 361.33 0.905 1000 354.74 0.888 935
in CDCl3
liquid film
