3-Butylthiophene(34722-01-5) 13C NMR
Product Name3-Butylthiophene
CAS34722-01-5
Molecular FormulaC8H12S
Molecular Weight140.25
InChIInChI=1S/C8H12S/c1-2-3-4-8-5-6-9-7-8/h5-7H,2-4H2,1H3
InChIKey KPOCSQCZXMATFR-UHFFFAOYSA-N
SmilesC1SC=CC=1CCCC
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MassMS-IW-3598 3-butylthiophene C8H12S (Mass of molecular ion: 140)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 4.0 29.0 1.4 39.0 6.3 41.0 3.0 45.0 12.4 50.0 1.0 51.0 2.2 53.0 6.4 58.0 1.8 63.0 1.0 65.0 1.8 67.0 1.6 69.0 2.1 71.0 1.7 77.0 2.7 78.0 1.1 84.0 2.7 85.0 2.0 97.0 100.0 98.0 82.2 99.0 9.7 100.0 3.8 109.0 1.0 110.0 1.1 111.0 9.0 112.0 1.3 140.0 25.5 141.0 2.5 142.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H12 S 0.05 ml : 0.5 ml CDCl3 3-butylthiophene 
Assign. Shift(ppm)
A 7.183 B 6.904 C 6.876 D 2.607 E 1.590 F 1.346 G 0.917
Hz ppm Int.2874.76 7.194 218 2871.83 7.186 232 2869.87 7.181 236 2866.82 7.174 240 2762.33 6.912 229 2760.99 6.909 272 2757.32 6.900 209 2756.10 6.897 251 2750.73 6.883 128 2749.76 6.881 238 2748.54 6.878 228 2747.68 6.876 200 2746.83 6.874 243 2745.61 6.871 211 2744.63 6.868 115 1049.93 2.628 221 1042.36 2.609 307 1034.30 2.589 234 650.88 1.629 95 644.78 1.614 101 643.55 1.611 188 641.36 1.605 100 637.45 1.596 126 635.62 1.591 268 633.18 1.585 100 630.49 1.578 48 629.27 1.575 145 628.05 1.572 209 625.98 1.567 99 620.48 1.553 115 556.40 1.393 61 548.95 1.374 178 541.38 1.355 244 536.25 1.342 78 533.81 1.336 247 526.49 1.318 165 519.29 1.300 57 373.78 0.936 589 366.46 0.917 1000 359.13 0.899 500
in CDCl3
liquid film
