2,4,4-TRIMETHYL-2-PENTANETHIOL(141-59-3) 13C NMR
Product Name2,4,4-TRIMETHYL-2-PENTANETHIOL
CAS141-59-3
Molecular FormulaC8H18S
Molecular Weight146.29
InChIInChI=1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3
InChIKey QZLAEIZEPJAELS-UHFFFAOYSA-N
SmilesCC(C)(S)CC(C)(C)C
-
MassMS-NW-3859 2,4,4-trimethyl-2-pentanethiol C8H18S (Mass of molecular ion: 146)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 5.5 29.0 13.0 33.0 1.0 34.0 2.7 39.0 7.1 40.0 1.1 41.0 27.8 42.0 1.5 43.0 7.9 47.0 1.8 53.0 1.9 55.0 18.1 56.0 11.7 57.0 100.0 58.0 4.7 59.0 2.4 61.0 1.0 69.0 3.7 70.0 1.0 71.0 2.1 74.0 3.9 75.0 30.7 76.0 1.6 77.0 1.6 83.0 1.4 88.0 3.7 89.0 7.0 97.0 7.0 112.0 2.3 113.0 12.1 114.0 1.2 146.0 1.4
parameter in CDCl3
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1H NMR 300 MHz C8 H18 S 0.04 ml : 0.5 ml CDCl3 2,4,4-trimethyl-2-pentanethiol 
Parameter ppm Hz
D(A) 1.84 D(B) 1.698 D(C) 1.503 D(D) 1.044
Hz ppm Int.551.40 1.838 36 509.40 1.698 222 450.90 1.503 667 313.20 1.044 1000
in CDCl3
liquid film
