3-Hexylthiophene(1693-86-3) IR1
Product Name3-Hexylthiophene
CAS1693-86-3
Molecular FormulaC10H16S
Molecular Weight168.3
InChIInChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
InChIKey JEDHEMYZURJGRQ-UHFFFAOYSA-N
SmilesC1SC=CC=1CCCCCC
-
MassMS-IW-3658 3-hexylthiophene C10H16S (Mass of molecular ion: 168)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.9 29.0 3.5 39.0 5.3 41.0 5.7 43.0 3.5 45.0 9.8 51.0 1.5 53.0 5.7 55.0 1.7 58.0 1.2 65.0 1.6 67.0 1.7 69.0 1.4 71.0 1.4 77.0 2.4 79.0 1.0 84.0 2.8 85.0 4.8 97.0 86.1 98.0 100.0 99.0 11.1 100.0 5.1 110.0 1.5 111.0 20.6 112.0 2.7 113.0 1.3 125.0 3.0 126.0 1.7 139.0 1.8 168.0 25.5 169.0 3.0 170.0 1.3
400 MHz in CDCl3
-
1H NMR 399.65 MHz C10 H16 S 0.05 ml : 0.5 ml CDCl3 3-hexylthiophene 
Assign. Shift(ppm)
A 7.214 B 6.924 C 6.902 D 2.614 E 1.61 F 1.33 G 1.30 J 0.88 J(A,B)=4.9HZ J(A,C)=2.9HZ J(B,C)=1.2HZ J(C,D)=1.0HZ
Hz ppm Int.2887.45 7.225 283 2884.52 7.218 313 2879.64 7.206 321 2770.39 6.933 289 2769.17 6.929 350 2765.50 6.920 277 2764.16 6.917 346 2761.47 6.910 179 2760.50 6.908 311 2759.28 6.905 296 2758.42 6.903 248 2757.57 6.900 319 2756.35 6.897 255 2755.37 6.895 120 1052.37 2.634 262 1045.04 2.615 369 1036.99 2.595 279 658.57 1.648 52 657.23 1.645 38 651.00 1.629 125 650.02 1.627 129 643.68 1.611 212 642.21 1.607 145 636.11 1.592 164 628.42 1.573 80 546.26 1.367 51 545.04 1.364 41 539.43 1.350 117 537.96 1.347 101 534.18 1.337 159 531.37 1.330 228 523.19 1.310 546 521.12 1.304 622 519.65 1.301 556 516.97 1.294 474 514.65 1.288 211 513.31 1.285 204 509.77 1.276 141 505.25 1.265 44 504.88 1.264 44 503.91 1.261 37 501.83 1.256 32 361.94 0.906 85 359.74 0.901 261 357.67 0.895 181 356.45 0.892 210 352.91 0.884 1000 347.90 0.871 150 345.83 0.866 268
in CDCl3
liquid film
