N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate(14933-08-5) IR2
Product NameN-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
CAS14933-08-5
Molecular FormulaC17H37NO3S
Molecular Weight335.55
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
InChIKey IZWSFJTYBVKZNK-UHFFFAOYSA-N
SmilesC(CCS([O-])(=O)=O)[N+](C)(C)CCCCCCCCCCCC
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MassMS-IW-7572 3-(dodecyldimethylammonio)propanesulfonate C17H37NO3S (Mass of molecular ion: 213)
Source Temperature: 190 °C Sample Temperature: 290 °C Direct, 75 eV
17.0 1.7 18.0 9.0 26.0 1.6 27.0 3.5 28.0 14.1 29.0 5.4 30.0 3.7 39.0 2.6 40.0 1.1 41.0 7.9 42.0 6.0 43.0 5.2 44.0 3.1 45.0 2.1 46.0 1.0 48.0 1.3 55.0 5.5 56.0 3.2 57.0 5.8 58.0 100.0 59.0 5.3 64.0 2.1 69.0 2.5 70.0 2.4 71.0 1.5 83.0 1.2 84.0 6.2 152.0 1.6 212.0 1.5 213.0 3.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H37 N O3 S 0.041 g : 0.5 ml CDCl3 3-(dodecyldimethylammonio)propanesulfonate 
Assign. Shift(ppm)
A 3.717 B 3.304 C 3.211 D 2.87 E 2.23 F 1.72 G 1.33 J 1.26 K 0.883
Hz ppm Int.1494.02 3.739 44 1489.14 3.727 45 1486.08 3.719 49 1485.72 3.718 49 1482.42 3.710 46 1477.78 3.698 49 1330.44 3.330 45 1325.07 3.316 44 1322.14 3.309 48 1319.21 3.301 45 1318.60 3.300 45 1313.84 3.288 51 1283.20 3.211 635 1153.32 2.886 50 1146.61 2.870 106 1139.77 2.852 59 895.63 2.242 37 893.68 2.237 34 890.75 2.229 42 887.70 2.222 46 887.08 2.220 45 884.77 2.214 43 881.71 2.207 33 879.76 2.202 37 691.77 1.731 35 690.55 1.728 38 686.65 1.719 42 686.04 1.717 42 685.55 1.716 42 685.18 1.715 42 683.96 1.712 41 683.47 1.711 41 683.11 1.710 41 682.37 1.708 40 681.88 1.707 40 532.23 1.332 155 523.19 1.310 80 521.00 1.304 90 518.19 1.297 75 513.43 1.285 101 501.71 1.256 1000 359.62 0.900 122 353.03 0.884 392 345.95 0.866 154
in CDCl3
KBr disc
nujol mull
