4-(2-THIENYL)BUTYRIC ACID(4653-11-6) 13C NMR
Product Name4-(2-THIENYL)BUTYRIC ACID
CAS4653-11-6
Molecular FormulaC8H10O2S
Molecular Weight170.23
InChIInChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
InChIKey VYTXLSQVYGNWLV-UHFFFAOYSA-N
SmilesC1(CCCC(O)=O)SC=CC=1
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MassMS-NW-5597 4-(2-thienyl)butyric acid C8H10O2S (Mass of molecular ion: 170)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.5 27.0 4.1 28.0 1.6 38.0 1.3 39.0 8.0 41.0 2.7 45.0 16.7 47.0 1.2 50.0 1.2 51.0 2.7 52.0 1.0 53.0 9.1 55.0 1.8 57.0 1.1 58.0 2.8 60.0 1.2 63.0 1.9 65.0 2.5 66.0 2.9 67.0 1.3 69.0 2.8 70.0 1.2 71.0 2.6 77.0 2.7 78.0 1.0 79.0 1.4 84.0 4.1 85.0 1.4 91.0 1.1 97.0 100.0 98.0 7.6 99.0 5.0 109.0 2.6 110.0 97.1 111.0 18.6 112.0 5.5 113.0 1.0 123.0 2.7 124.0 1.5 152.0 1.9 153.0 1.2 170.0 37.8 171.0 3.9 172.0 2.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H10 O2 S 0.04 ml : 0.5 ml CDCl3 4-(2-thienyl)butyric acid 
Assign. Shift(ppm)
A 10.10 B 7.111 C 6.912 D 6.799 E 2.891 F 2.402 G 2.025 J(B,C)=5.1HZ, J(B,D)=1.3HZ, J(C,D)=3.4HZ, J(D,E)=0.9HZ
Hz ppm Int.641.04 7.158 500 639.67 7.143 553 635.91 7.101 940 634.63 7.087 1000 623.18 6.959 445 619.85 6.922 699 618.14 6.902 233 614.72 6.864 514 611.73 6.831 200 610.88 6.821 451 609.59 6.807 476 608.65 6.797 255 607.46 6.783 277 606.18 6.769 249 605.32 6.759 122 267.11 2.983 301 259.51 2.898 611 252.50 2.820 406 224.99 2.513 214 223.36 2.494 219 217.98 2.434 267 216.44 2.417 592 213.37 2.383 73 212.60 2.374 60 210.21 2.348 525 209.35 2.338 442 194.57 2.173 144 192.77 2.153 152 187.99 2.100 202 186.96 2.088 277 186.19 2.079 356 181.07 2.022 161 179.70 2.007 406 179.19 2.001 407 177.65 1.984 147 173.89 1.942 70 172.52 1.927 261 170.81 1.908 155
in CDCl3
liquid film
