1-Dodecanethiol(112-55-0) 13C NMR
Product Name1-Dodecanethiol
CAS112-55-0
Molecular FormulaC12H26S
Molecular Weight202.4
InChIInChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChIKey WNAHIZMDSQCWRP-UHFFFAOYSA-N
SmilesC(S)CCCCCCCCCCC
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MassMS-NW-3864 1-dodecanethiol C12H26S (Mass of molecular ion: 202)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
17.0 1.1 18.0 5.1 27.0 20.7 28.0 3.9 29.0 38.4 30.0 1.0 32.0 1.3 34.0 1.2 35.0 2.2 39.0 14.6 40.0 2.7 41.0 78.6 42.0 25.0 43.0 97.2 44.0 3.7 45.0 4.6 46.0 1.9 47.0 20.9 49.0 1.0 53.0 5.5 54.0 10.4 55.0 100.0 56.0 84.4 57.0 77.8 58.0 3.5 59.0 1.7 60.0 4.8 61.0 14.2 62.0 1.2 66.0 1.1 67.0 12.5 68.0 32.1 69.0 90.6 70.0 79.0 71.0 29.7 72.0 1.6 73.0 1.3 75.0 1.2 81.0 4.5 82.0 28.5 83.0 79.7 84.0 50.9 85.0 16.8 86.0 1.1 87.0 2.6 88.0 3.4 89.0 22.3 90.0 1.3 91.0 1.4 95.0 1.6 96.0 13.8 97.0 54.9 98.0 31.8 99.0 3.8 103.0 2.8 110.0 4.0 111.0 26.1 112.0 16.5 113.0 2.2 124.0 1.6 125.0 9.8 126.0 7.2 127.0 1.1 138.0 1.1 139.0 4.2 140.0 14.0 141.0 1.7 168.0 24.6 169.0 3.6 201.0 2.8 202.0 17.9 203.0 2.9 204.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H26 S 0.04 ml : 0.5 ml CDCl3 1-dodecanethiol 
Assign. Shift(ppm)
A 2.505 B 1.60 C 1.306 D 1.26 E 0.883
Hz ppm Int.229.06 2.558 51 222.44 2.484 59 214.56 2.396 31 143.19 1.599 24 136.50 1.525 32 130.56 1.458 25 128.63 1.437 32 128.31 1.433 31 128.00 1.430 32 124.75 1.393 142 116.94 1.306 192 113.19 1.264 1000 109.44 1.222 133 103.88 1.160 24 84.06 0.939 42 81.81 0.914 35 81.06 0.906 34 78.81 0.880 130 72.81 0.813 30 72.69 0.812 30
in CDCl3
liquid film
