1-IODOHEXADECANE(544-77-4) IR1
Product Name1-IODOHEXADECANE
CAS544-77-4
Molecular FormulaC16H33I
Molecular Weight352.34
InChIInChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
InChIKey KMWHQYDMBYABKL-UHFFFAOYSA-N
SmilesC(I)CCCCCCCCCCCCCCC
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MassMS-IW-1296 1-iodohexadecane C16H33I (Mass of molecular ion: 352)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.1 29.0 8.3 39.0 2.4 41.0 22.7 42.0 5.0 43.0 57.0 44.0 1.7 53.0 1.1 54.0 1.7 55.0 24.1 56.0 8.0 57.0 100.0 58.0 5.0 67.0 2.0 68.0 1.3 69.0 13.9 70.0 5.8 71.0 82.2 72.0 4.6 82.0 1.4 83.0 8.7 84.0 3.1 85.0 57.2 86.0 3.9 97.0 5.8 98.0 1.7 99.0 19.7 100.0 1.5 111.0 2.6 112.0 1.1 113.0 12.5 114.0 1.1 125.0 1.0 127.0 9.2 128.0 1.0 135.0 1.3 137.0 1.2 141.0 7.4 155.0 5.9 169.0 4.0 183.0 1.8 224.0 1.0 225.0 17.6 226.0 3.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C16 H33 I 0.056 g : 0.5 ml CDCl3 1-iodohexadecane 
Assign. Shift(ppm)
A 3.183 B 1.817 C 1.38 D 1.30 E 1.26 F 0.862
Hz ppm Int.1279.30 3.202 106 1272.22 3.184 215 1265.14 3.166 110 734.13 1.837 53 726.93 1.819 68 719.60 1.801 62 712.40 1.783 26 559.57 1.401 24 552.25 1.382 36 545.29 1.365 29 526.73 1.318 35 519.41 1.300 66 502.56 1.258 1000 358.40 0.897 72 351.68 0.880 231 344.60 0.863 91
in CDCl3
liquid film
