5-TERT-BUTYL-2-METHYLTHIOPHENOL(15570-10-2) IR1
Product Name5-TERT-BUTYL-2-METHYLTHIOPHENOL
CAS15570-10-2
Molecular FormulaC11H16S
Molecular Weight180.31
InChIInChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
InChIKey DUZJXKYBSMFDIU-UHFFFAOYSA-N
SmilesC1(S)=CC=C(C(C)(C)C)C=C1C
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MassMS-NW-5858 4-tert-butyl-2-methylbenzenethiol C11H16S (Mass of molecular ion: 180)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.7 29.0 1.9 39.0 3.8 41.0 6.6 45.0 4.4 51.0 2.1 53.0 1.3 55.0 1.0 57.0 3.2 59.0 1.1 63.0 1.9 65.0 2.3 69.0 1.1 73.0 6.3 74.0 1.0 77.0 3.2 78.0 1.1 79.0 1.4 89.0 1.2 91.0 7.6 92.0 1.5 103.0 1.2 105.0 2.5 115.0 4.6 116.0 2.9 117.0 3.3 119.0 1.0 123.0 3.6 124.0 1.6 125.0 6.9 128.0 1.2 129.0 1.4 131.0 4.2 132.0 5.6 134.0 1.5 135.0 1.3 137.0 10.9 138.0 1.5 147.0 1.1 149.0 2.0 150.0 1.1 151.0 1.3 163.0 1.6 164.0 1.5 165.0 100.0 166.0 12.2 167.0 5.2 179.0 2.2 180.0 40.6 181.0 5.5 182.0 2.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H16 S 0.04 ml : 0.5 ml CDCl3 4-tert-butyl-2-methylbenzenethiol 
Assign. Shift(ppm)
A 7.20 B 7.17 C 7.10 D 3.19 E 2.329 F 1.281
Hz ppm Int.642.25 7.172 77 637.88 7.123 32 285.75 3.191 56 209.00 2.334 143 208.56 2.329 148 116.69 1.303 24 116.19 1.298 23 114.81 1.282 1000
in CDCl3
liquid film
