Propyl sulfide(111-47-7) 13C NMR
Product NamePropyl sulfide
CAS111-47-7
Molecular FormulaC6H14S
Molecular Weight118.24
InChIInChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
InChIKey ZERULLAPCVRMCO-UHFFFAOYSA-N
SmilesS(CCC)CCC
-
MassMS-NW-3313 dipropyl sulfide C6H14S (Mass of molecular ion: 118)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.9 26.0 1.5 27.0 24.8 28.0 1.5 29.0 5.6 38.0 1.3 39.0 16.0 40.0 2.1 41.0 51.6 42.0 65.1 43.0 100.0 44.0 3.4 45.0 11.3 46.0 8.9 47.0 47.3 48.0 3.7 49.0 2.8 55.0 8.3 56.0 3.0 57.0 7.1 58.0 2.1 59.0 3.0 60.0 2.1 61.0 34.9 62.0 1.4 63.0 1.7 71.0 1.0 73.0 1.4 74.0 4.0 75.0 13.4 76.0 50.5 77.0 12.2 78.0 2.7 89.0 92.5 90.0 5.6 91.0 4.4 103.0 3.7 117.0 1.0 118.0 62.8 119.0 5.2 120.0 3.1 132.0 1.9
90 MHz in CDCl3
parameter in CCl4
-
1H NMR 89.56 MHz C6 H14 S 0.04 ml : 0.5 ml CDCl3 dipropyl sulfide 
Assign. Shift(ppm)
A 2.48 B 1.60 C 0.99
Hz ppm Int.229.69 2.565 177 223.00 2.490 359 215.50 2.407 277 162.56 1.816 38 162.06 1.810 37 155.69 1.739 77 154.69 1.728 203 148.63 1.660 158 147.75 1.650 206 146.94 1.641 252 142.81 1.595 57 140.94 1.574 214 139.81 1.562 320 135.19 1.510 66 132.81 1.483 222 126.69 1.415 56 126.00 1.407 65 95.88 1.071 305 95.06 1.062 587 94.44 1.055 417 91.50 1.022 41 88.31 0.987 1000 87.69 0.980 735 81.63 0.912 190 80.69 0.901 367 79.56 0.889 201
-
1H NMR 300 MHz C6 H14 S in CCl4 dipropyl sulfide Parameter ppm Hz
D(A) 2.43 D(B) 1.60 D(C) 1.01 J(A,B) 7.0 J(A,C) 0.0 J(B,C) 7.3 CAVANAUGH,J.R. & DAILEY,B.P. J.CHEM.PHYS. 34, 1094 (1961)
Hz ppm Int.736.09 2.454 344 729.10 2.430 725 722.12 2.407 386 498.06 1.660 43 490.75 1.636 173 483.66 1.612 345 476.47 1.588 347 469.35 1.564 194 462.22 1.541 48 310.13 1.034 517 302.86 1.010 1000 295.58 0.985 427
in CDCl3
liquid film
