DI-SEC-BUTYL SULFIDE(626-26-6) MS
Product NameDI-SEC-BUTYL SULFIDE
CAS626-26-6
Molecular FormulaC8H18S
Molecular Weight146.29
InChIInChI=1S/C8H18S/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKey IEBAOPMEYUWQPD-UHFFFAOYSA-N
SmilesCC(SC(C)CC)CC
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MassMS-NW-5841 di-sec-butyl sulfide C8H18S (Mass of molecular ion: 146)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 10.7 28.0 1.5 29.0 29.9 35.0 1.4 39.0 7.3 41.0 33.6 42.0 1.6 45.0 3.4 47.0 4.4 53.0 1.8 55.0 12.0 56.0 23.6 57.0 62.2 58.0 3.0 59.0 5.2 60.0 8.4 61.0 100.0 62.0 3.5 63.0 4.6 75.0 12.9 88.0 1.0 89.0 4.7 90.0 4.1 91.0 4.9 117.0 55.4 118.0 4.8 119.0 2.9 131.0 3.6 146.0 32.8 147.0 3.1 148.0 1.9
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 S 0.05 ml : 0.5 ml CDCl3 di-sec-butyl sulfide 
Assign. Shift(ppm)
A 2.737 A 2.732 B *1 1.59 C *1 1.50 D 1.253 D 1.250 E 0.981 E 0.976 mixture of diastereomers
Hz ppm Int.1103.88 2.763 85 1102.17 2.758 87 1097.05 2.746 145 1095.46 2.742 154 1091.06 2.731 141 1090.33 2.729 126 1089.11 2.726 160 1084.23 2.713 91 1082.40 2.709 95 649.66 1.626 74 648.19 1.622 67 646.61 1.618 86 645.39 1.615 62 641.85 1.607 116 640.38 1.603 64 639.04 1.599 137 635.86 1.592 102 634.40 1.588 113 632.81 1.584 108 631.59 1.581 118 628.42 1.573 98 625.37 1.565 101 614.99 1.539 102 609.13 1.525 117 608.03 1.522 149 602.17 1.507 162 601.81 1.506 159 600.71 1.504 138 594.85 1.489 148 593.75 1.486 98 588.38 1.473 91 588.01 1.472 92 586.91 1.469 71 581.05 1.454 65 504.27 1.262 1000 502.81 1.259 919 500.37 1.253 88 497.44 1.245 949 496.09 1.242 919 399.29 1.000 513 397.34 0.995 489 391.85 0.981 864 390.01 0.976 832 384.40 0.962 440 382.57 0.958 440
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1H NMR 89.56 MHz C8 H18 S 0.04 ml : 0.5 ml CDCl3 di-sec-butyl sulfide Assign. Shift(ppm)
A 2.727 B 1.55 C 1.253 D 0.98 J(A,C)=6.8HZ.
Hz ppm Int.255.00 2.848 58 248.38 2.774 110 241.88 2.701 117 235.56 2.631 74 155.56 1.737 38 149.00 1.664 46 147.38 1.646 107 144.94 1.619 94 144.06 1.609 71 143.44 1.602 41 141.50 1.580 109 139.63 1.560 144 138.00 1.541 142 137.13 1.532 119 135.94 1.518 46 133.50 1.491 96 132.50 1.480 103 131.63 1.470 96 131.19 1.465 105 130.31 1.456 82 126.63 1.414 57 125.00 1.396 47 124.13 1.386 46 117.44 1.312 32 115.56 1.291 1000 110.81 1.238 32 108.75 1.215 944 94.13 1.052 341 87.19 0.974 553 79.81 0.892 178 78.69 0.879 94
in CDCl3
liquid film
