ALLYL IODIDE(556-56-9) Raman
Product NameALLYL IODIDE
CAS556-56-9
Molecular FormulaC3H5I
Molecular Weight167.98
InChIInChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2
InChIKey HFEHLDPGIKPNKL-UHFFFAOYSA-N
SmilesC=CCI
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MassMS-NW-6072 3-iodopropene C3H5I (Mass of molecular ion: 168)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.8 26.0 1.2 27.0 1.6 37.0 2.3 38.0 4.9 39.0 38.5 40.0 4.8 41.0 100.0 42.0 3.7 127.0 7.4 128.0 2.1 168.0 31.8 169.0 1.2
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C3 H5 I 0.05 ml : 0.5 ml CDCl3 3-iodopropene 
Assign. Shift(ppm)
A 6.04 B 5.24 C 4.97 D 3.857 HPM-02-209:IN CCL4
Hz ppm Int.564.88 6.308 102 557.19 6.222 172 555.19 6.200 127 549.44 6.135 145 548.13 6.121 215 547.56 6.114 214 544.88 6.084 33 544.75 6.083 33 544.31 6.078 30 543.56 6.070 35 540.25 6.033 286 539.75 6.027 196 538.44 6.013 194 536.44 5.990 31 535.81 5.983 32 534.75 5.971 39 532.69 5.948 200 530.81 5.927 283 523.06 5.841 213 480.94 5.371 54 478.56 5.344 261 477.50 5.332 507 476.25 5.318 497 475.25 5.307 241 473.00 5.282 37 472.00 5.271 35 461.81 5.157 183 460.75 5.145 343 459.69 5.133 318 458.50 5.120 168 456.69 5.100 42 455.50 5.086 34 454.81 5.079 33 449.69 5.022 516 448.38 5.007 448 444.94 4.969 34 444.56 4.964 35 444.25 4.961 35 440.00 4.913 410 438.69 4.899 381 349.69 3.905 1000 348.75 3.895 966 345.25 3.855 105 341.69 3.816 883 341.06 3.809 899 336.25 3.755 58 335.38 3.745 42 333.81 3.728 33
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1H NMR 300 MHz C3 H5 I 10 vol% in CCl4 3-iodopropene Parameter ppm Hz
D(A) 6.032 D(B) 4.952 D(C) 5.233 D(D) 3.823 J(A,B) 9.70 J(A,C) 16.49 J(A,D) 7.66 J(B,C) 1.26 J(B,D) -0.43 J(C,D) -1.04 BOTHNER-BY,A.A. & GUENTHER,H. DISC.FAR.SOC. 34, 127 (1962)
Hz ppm Int.1830.74 6.102 119 1823.10 6.077 243 1821.07 6.070 135 1815.45 6.051 146 1814.23 6.047 191 1813.43 6.045 280 1806.60 6.022 300 1805.82 6.019 192 1804.58 6.015 166 1798.96 5.997 153 1796.93 5.990 295 1789.29 5.964 152 1579.50 5.265 199 1578.43 5.261 453 1577.32 5.258 460 1576.26 5.254 205 1563.01 5.210 174 1561.94 5.206 393 1560.83 5.203 400 1559.77 5.199 179 1490.98 4.970 454 1489.78 4.966 443 1481.31 4.938 427 1480.09 4.934 415 1151.08 3.837 1000 1150.38 3.835 986 1143.43 3.811 978 1142.73 3.809 962
in CDCl3
liquid film
