5-TERT-BUTYL-2-METHYLTHIOPHENOL(7340-90-1) MS
Product Name5-TERT-BUTYL-2-METHYLTHIOPHENOL
CAS7340-90-1
Molecular FormulaC11H16S
Molecular Weight180.31
InChIInChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
InChIKey ZSBNXOIAJFVXMP-UHFFFAOYSA-N
SmilesC1(S)=CC(C(C)(C)C)=CC=C1C
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MassMS-IW-7191 5-tert-butyl-2-methylbenzenethiol C11H16S (Mass of molecular ion: 180)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.0 29.0 1.2 39.0 3.0 41.0 5.2 45.0 3.9 51.0 2.0 53.0 1.3 55.0 1.0 57.0 1.9 63.0 1.6 64.0 1.1 65.0 2.2 68.5 1.2 69.0 1.0 73.0 7.3 74.0 1.1 75.0 1.1 77.0 3.6 78.0 1.1 79.0 1.4 81.5 1.0 82.5 2.2 89.0 1.4 91.0 8.5 92.0 1.8 103.0 1.3 105.0 2.6 115.0 5.5 116.0 3.5 117.0 3.7 121.0 1.0 123.0 4.2 124.0 1.6 125.0 8.6 127.0 1.0 128.0 1.7 129.0 1.8 130.0 1.2 131.0 6.6 132.0 6.0 133.0 1.0 134.0 1.8 135.0 1.2 137.0 13.4 138.0 1.6 147.0 1.4 149.0 3.3 150.0 1.2 163.0 1.8 164.0 2.5 165.0 100.0 166.0 11.8 167.0 5.0 179.0 3.1 180.0 39.9 181.0 5.3 182.0 2.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H16 S 0.05 ml : 0.5 ml CDCl3 5-tert-butyl-2-methylbenzenethiol 
Assign. Shift(ppm)
A 7.281 B 7.09 C 7.07 D 3.25 E 2.280 F 1.275 CONFIRMED BY LAOCN PROGRAM
Hz ppm Int.2911.62 7.286 86 2909.91 7.282 93 2864.99 7.169 44 2839.36 7.105 25 2837.52 7.101 21 2831.42 7.085 117 2829.59 7.081 124 2827.03 7.074 126 2819.09 7.054 25 1299.93 3.253 174 911.13 2.280 412 516.48 1.293 32 509.52 1.275 1000
in CDCl3
liquid film
