3,3'-hexamethylenedithiophene(123756-83-2) MS
Product Name3,3'-hexamethylenedithiophene
CAS123756-83-2
Molecular FormulaC14H18S2
Molecular Weight250.42272
InChIInChI=1S/C14H18S2/c1(3-5-13-7-9-15-11-13)2-4-6-14-8-10-16-12-14/h7-12H,1-6H2
InChIKey AXACLFZYBLMUBW-UHFFFAOYSA-N
SmilesC(C1C=CSC=1)CCCCCC1C=CSC=1
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MassMS-IW-8144 3,3'-hexamethylenedithiophene C14H18S2 (Mass of molecular ion: 250)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 39.0 3.7 41.0 4.4 45.0 10.6 51.0 1.1 53.0 7.3 55.0 1.0 58.0 1.0 65.0 1.9 67.0 2.4 69.0 1.4 71.0 1.4 77.0 3.2 78.0 1.3 79.0 1.4 84.0 2.0 85.0 6.7 86.0 1.0 91.0 1.5 97.0 78.6 98.0 100.0 99.0 11.6 100.0 4.9 110.0 2.6 111.0 25.2 112.0 2.7 113.0 1.4 123.0 2.8 124.0 1.2 125.0 2.3 135.0 1.1 137.0 1.6 139.0 1.0 140.0 3.5 150.0 1.3 151.0 1.7 152.0 4.2 153.0 4.4 164.0 1.5 165.0 1.4 189.0 2.3 203.0 4.8 216.0 1.1 217.0 1.8 250.0 36.7 251.0 6.6 252.0 4.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H18 S2 0.022 g : 0.5 ml CDCl3 3,3'-hexamethylenedithiophene 
Assign. Shift(ppm)
A 7.221 B 6.919 C 6.899 D 2.611 E 1.616 F 1.359 J(A,B)=4.9HZ J(A,C)=2.9HZ J(B,C)=1.6HZ
Hz ppm Int.2890.01 7.232 706 2887.08 7.225 759 2885.13 7.220 776 2882.20 7.212 763 2771.00 6.934 118 2769.65 6.931 174 2768.31 6.927 675 2767.09 6.924 897 2764.77 6.918 199 2763.43 6.915 655 2762.21 6.912 873 2760.13 6.907 463 2759.28 6.905 828 2757.93 6.901 733 2757.20 6.900 654 2756.35 6.897 788 2755.00 6.894 605 2754.15 6.892 291 1051.51 2.632 697 1044.07 2.613 1000 1036.13 2.593 736 663.45 1.661 36 661.38 1.655 102 660.03 1.652 94 658.45 1.648 107 654.05 1.637 315 653.20 1.635 305 651.61 1.631 305 646.48 1.618 454 645.51 1.616 416 641.48 1.606 305 640.26 1.603 301 639.04 1.599 357 632.57 1.583 119 631.47 1.581 137 628.91 1.574 56 557.62 1.396 55 556.52 1.393 50 550.42 1.378 441 546.88 1.369 459 545.53 1.366 411 543.09 1.359 910 539.55 1.351 425 538.94 1.349 429 537.23 1.345 208 535.77 1.341 351 524.17 1.312 94 522.95 1.309 96 512.21 1.282 56 510.86 1.279 50 510.13 1.277 48 509.77 1.276 47 506.84 1.269 38 505.37 1.265 33 504.27 1.262 31 503.91 1.261 30
in CDCl3
liquid film
