DODECYL ISOTHIOCYANATE(1072-32-8) 1H NMR
Product NameDODECYL ISOTHIOCYANATE
CAS1072-32-8
Molecular FormulaC13H25NS
Molecular Weight227.41
InChIInChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
InChIKey LPVQVNLMFKGGCH-UHFFFAOYSA-N
SmilesC(N=C=S)CCCCCCCCCCC
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MassMS-IW-1787 dodecyl isothiocyanate C13H25NS (Mass of molecular ion: 227)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 8.0 28.0 3.4 29.0 17.8 30.0 2.4 39.0 6.5 40.0 1.3 41.0 44.4 42.0 9.4 43.0 49.6 44.0 2.7 45.0 1.1 53.0 2.9 54.0 4.1 55.0 46.3 56.0 13.6 57.0 29.1 58.0 1.6 59.0 1.1 60.0 2.1 67.0 4.7 68.0 3.6 69.0 24.1 70.0 9.7 71.0 8.8 72.0 15.3 73.0 1.3 74.0 3.0 75.0 2.6 81.0 2.9 82.0 6.5 83.0 9.7 84.0 3.4 85.0 3.2 86.0 2.1 95.0 2.1 96.0 14.6 97.0 5.4 98.0 1.5 100.0 4.3 101.0 12.0 102.0 1.3 109.0 1.1 110.0 6.0 111.0 1.8 112.0 1.3 114.0 9.5 115.0 100.0 116.0 7.7 117.0 4.8 124.0 2.4 128.0 13.5 129.0 15.2 130.0 1.9 138.0 1.7 142.0 3.3 152.0 1.3 156.0 1.6 166.0 1.4 184.0 1.0 194.0 85.4 195.0 12.4 226.0 1.7 227.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H25 N S 0.05 ml : 0.5 ml CDCl3 dodecyl isothiocyanate 
Assign. Shift(ppm)
A 3.507 B 1.692 C 1.40 D 1.30 E 1.27 F 0.880
Hz ppm Int.1408.20 3.524 215 1401.61 3.508 409 1394.90 3.491 220 691.16 1.730 39 684.45 1.713 114 677.49 1.696 134 669.56 1.676 122 662.84 1.659 55 569.34 1.425 64 562.26 1.407 85 554.81 1.389 70 547.97 1.372 34 520.26 1.302 263 515.26 1.290 346 505.98 1.267 1000 359.01 0.899 173 352.29 0.882 473 345.34 0.865 206
in CDCl3
liquid film
