3-N-HEPTYLTHIOPHENE(65016-61-7) 13C NMR
Product Name3-N-HEPTYLTHIOPHENE
CAS65016-61-7
Molecular FormulaC11H18S
Molecular Weight182.33
InChIInChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
InChIKey IUUMHORDQCAXQU-UHFFFAOYSA-N
SmilesC1SC=CC=1CCCCCCC
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MassMS-IW-1783 3-heptylthiophene C11H18S (Mass of molecular ion: 182)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.8 29.0 4.0 39.0 4.0 41.0 6.2 43.0 5.9 45.0 6.4 53.0 4.0 55.0 2.1 57.0 3.8 65.0 1.0 67.0 1.3 71.0 2.4 77.0 1.7 84.0 1.9 85.0 4.0 97.0 63.0 98.0 100.0 99.0 10.1 100.0 4.9 110.0 1.4 111.0 18.9 112.0 2.3 113.0 1.1 125.0 1.2 139.0 2.2 140.0 1.6 182.0 22.8 183.0 3.0 184.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H18 S 0.05 ml : 0.5 ml CDCl3 3-heptylthiophene 
Assign. Shift(ppm)
A 7.192 B 6.909 C 6.883 D 2.604 E 1.803 F 1.31 G 1.27 J 0.879
Hz ppm Int.2878.66 7.203 256 2875.73 7.196 279 2873.78 7.191 290 2870.73 7.184 296 2764.53 6.918 269 2763.18 6.915 331 2759.52 6.905 251 2758.30 6.902 313 2753.91 6.891 148 2752.93 6.889 290 2751.83 6.886 278 2750.85 6.884 250 2750.00 6.882 302 2748.90 6.879 263 2747.92 6.876 145 1048.58 2.624 281 1041.02 2.605 389 1033.08 2.585 308 657.10 1.645 46 655.52 1.641 40 649.66 1.626 144 642.09 1.607 200 638.06 1.597 118 634.64 1.588 158 627.20 1.570 63 532.35 1.333 201 528.56 1.323 345 524.90 1.314 503 520.87 1.304 529 518.43 1.298 493 514.28 1.287 379 508.79 1.274 465 503.54 1.260 661 488.53 1.223 42 488.28 1.222 42 358.40 0.897 350 351.56 0.880 1000 344.48 0.862 421
in CDCl3
liquid film
