3-Acetylthiophene(1468-83-3) IR1
Product Name3-Acetylthiophene
CAS1468-83-3
Molecular FormulaC6H6OS
Molecular Weight126.18
InChIInChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChIKey RNIDWJDZNNVFDY-UHFFFAOYSA-N
SmilesC(=O)(C1C=CSC=1)C
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MassMS-NW-8675 3-acetylthiophene C6H6OS (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
15.0 2.3 28.0 3.8 32.0 1.0 37.0 1.3 38.0 2.6 39.0 22.1 43.0 15.4 45.0 7.0 50.0 1.8 51.0 1.1 53.0 1.2 55.5 1.2 57.0 2.4 58.0 2.0 69.0 1.3 81.0 2.3 82.0 2.6 83.0 23.1 84.0 2.8 85.0 1.2 111.0 100.0 112.0 6.2 113.0 4.8 126.0 39.9 127.0 3.0 128.0 1.9
parameter in CDCl3
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1H NMR 300 MHz C6 H6 O S 0.033 g : 0.5 ml CDCl3 3-acetylthiophene 
Parameter ppm Hz
D(A) 8.046 D(B) 7.543 D(C) 7.315 J(A,B) 1.22 J(A,C) 2.93 J(B,C) 5.13 D(D) 2.536
Hz ppm Int.
2415.90 8.053 91 2414.72 8.049 95 2412.94 8.043 96 2411.76 8.039 95 2266.19 7.554 85 2265.02 7.550 85 2261.04 7.537 99 2259.86 7.533 97 2198.43 7.328 93 2195.52 7.318 92 2193.32 7.311 82 2190.42 7.301 78 760.79 2.536 1000
in CDCl3
KBr disc
nujol mull
