TRANS-1,3-PENTADIENE(2004-70-8) IR1
Product NameTRANS-1,3-PENTADIENE
CAS2004-70-8
Molecular FormulaC5H8
Molecular Weight68.12
InChIInChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
InChIKey PMJHHCWVYXUKFD-SNAWJCMRSA-N
SmilesC=C/C=C/C
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MassMS-IW-3674 trans-1,3-pentadiene C5H8 (Mass of molecular ion: 68)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
26.0 2.7 27.0 15.5 28.0 2.6 29.0 2.3 31.0 3.3 32.0 1.2 34.0 1.3 37.0 4.1 38.0 8.5 39.0 50.1 40.0 30.7 41.0 37.0 42.0 19.4 49.0 1.1 50.0 5.1 51.0 7.1 52.0 4.2 53.0 64.6 54.0 3.0 61.0 3.3 62.0 4.6 63.0 5.6 65.0 14.7 66.0 8.7 67.0 100.0 68.0 86.7 69.0 4.8
parameter in CS2
400 MHz in CDCl3
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1H NMR 300 MHz C5 H8 50 % in CS2 trans-1,3-pentadiene 
Parameter ppm Hz
D(A) 4.860 D(B) 4.981 D(C) 6.208 D(D) 5.984 D(E) 5.608 D(F) 1.710 J(A,B) 1.94 J(A,C) 10.18 J(A,D) -0.85 J(A,E) 0.69 J(A,F) -0.70 J(B,C) 16.86 J(B,D) -0.82 J(B,E) 0.69 J(B,F) -0.69 J(C,D) 10.34 J(C,E) -0.77 J(C,F) 0.37 J(D,E) 15.06 J(D,F) -1.61 J(E,F) 6.58 SEGRE,A.L. ET AL. J.MOL.SPECTROSC. 32, 296 (1969)
Hz ppm Int.1881.67 6.272 120 1871.45 6.238 279 1864.86 6.216 133 1861.31 6.204 172 1854.72 6.182 312 1844.53 6.148 200 1808.72 6.029 142 1807.91 6.026 145 1807.18 6.024 142 1806.46 6.022 102 1799.95 6.000 43 1798.41 5.995 100 1797.64 5.992 104 1796.91 5.990 108 1796.10 5.987 108 1795.33 5.984 111 1794.48 5.982 147 1793.75 5.979 178 1792.98 5.977 183 1792.21 5.974 175 1791.44 5.971 126 1784.16 5.947 97 1783.48 5.945 135 1782.71 5.942 140 1781.94 5.940 135 1781.17 5.937 101 1699.53 5.665 74 1698.94 5.663 74 1692.99 5.643 218 1692.39 5.641 217 1686.44 5.621 222 1685.80 5.619 225 1679.90 5.600 88 1678.06 5.594 182 1677.46 5.592 176 1671.47 5.572 173 1670.91 5.570 174 1664.92 5.550 60 1664.36 5.548 61 1503.83 5.013 242 1503.15 5.010 280 1502.51 5.008 287 1501.91 5.006 301 1501.27 5.004 267 1487.02 4.957 224 1486.38 4.955 262 1485.78 4.953 265 1485.18 4.951 278 1484.54 4.948 242 1464.26 4.881 257 1463.61 4.879 291 1462.97 4.877 279 1462.37 4.875 279 1461.69 4.872 239 1454.16 4.847 244 1453.47 4.845 282 1452.92 4.843 267 1452.32 4.841 265 1451.63 4.839 227 516.85 1.723 975 516.25 1.721 1000 515.70 1.719 977 510.31 1.701 970 509.75 1.699 983 509.15 1.697 956
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1H NMR 399.65 MHz C5 H8 0.05 ml : 0.5 ml CDCl3 trans-1,3-pentadiene Assign. Shift(ppm)
A 6.290 B 6.060 C 5.702 D 5.057 E 4.926 F 1.743 J(B,C)=15.1HZ J(A,B)=10.4HZ J(A,D)=17.0HZ J(A,E)=10.1HZ
Hz ppm Int.2533.94 6.341 128 2523.80 6.316 277 2517.21 6.299 141 2513.43 6.290 168 2506.84 6.273 303 2496.46 6.247 183 2438.11 6.101 34 2437.50 6.100 60 2436.52 6.097 106 2435.79 6.095 156 2434.94 6.093 148 2434.20 6.091 161 2433.47 6.090 108 2432.50 6.087 67 2431.76 6.085 42 2427.12 6.074 48 2426.15 6.071 85 2425.42 6.069 125 2424.56 6.067 118 2423.83 6.065 133 2423.10 6.064 121 2422.36 6.062 110 2421.51 6.060 155 2420.78 6.058 192 2419.92 6.056 186 2419.07 6.053 203 2418.33 6.052 140 2417.48 6.049 84 2416.63 6.047 51 2412.72 6.038 37 2411.99 6.036 62 2411.13 6.034 107 2410.28 6.031 153 2409.55 6.030 153 2408.69 6.027 168 2407.96 6.026 118 2407.10 6.024 70 2406.25 6.021 42 2296.14 5.746 83 2295.41 5.744 81 2289.43 5.729 242 2288.70 5.727 253 2283.33 5.714 116 2282.59 5.712 242 2281.98 5.710 263 2281.25 5.709 153 2280.40 5.706 92 2275.88 5.695 96 2275.02 5.693 141 2274.29 5.691 220 2273.68 5.690 209 2272.95 5.688 106 2267.58 5.674 201 2266.85 5.673 206 2266.24 5.671 104 2260.86 5.658 71 2260.13 5.656 73 2031.49 5.084 148 2030.76 5.082 258 2030.15 5.080 306 2029.42 5.078 282 2029.05 5.078 333 2028.32 5.076 316 2027.59 5.074 189 2014.53 5.041 141 2013.79 5.039 251 2013.06 5.038 290 2012.08 5.035 318 2011.35 5.033 295 2010.62 5.031 176 1975.71 4.944 153 1974.98 4.942 268 1974.24 4.940 305 1973.14 4.938 313 1972.53 4.936 277 1971.80 4.934 171 1965.58 4.919 152 1964.84 4.917 265 1964.11 4.915 303 1963.01 4.912 317 1962.40 4.911 278 1961.67 4.909 172 704.47 1.763 65 701.66 1.756 760 701.17 1.755 836 699.95 1.752 912 699.58 1.751 891 694.82 1.739 793 694.46 1.738 890 693.24 1.735 1000 692.75 1.734 1000
in CDCl3
liquid film
