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MassMS-NW-8482 alpha-1,2,3,4,5,6-hexachlorocyclohexane C6H6Cl6 (Mass of molecular ion: 288)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
26.0 1.1 27.0 1.7 36.0 2.6 37.0 1.5 38.0 5.1 39.0 3.7 49.0 3.6 50.0 6.6 51.0 12.6 52.0 1.4 55.0 2.0 56.0 2.4 61.0 4.1 62.0 1.2 63.0 2.1 73.0 7.7 74.0 4.2 75.0 9.3 76.0 1.1 77.0 8.5 78.0 2.4 83.0 11.6 85.0 12.2 86.0 1.5 87.0 7.2 89.0 1.5 96.0 4.2 97.0 1.3 98.0 2.6 99.0 2.8 109.0 38.3 110.0 1.8 111.0 32.1 112.0 4.4 113.0 7.5 114.0 1.3 121.0 6.4 122.0 3.3 123.0 4.2 124.0 2.0 133.0 2.8 134.0 1.7 135.0 2.8 136.0 1.1 137.0 1.1 143.0 4.3 145.0 13.5 146.0 9.9 147.0 11.2 148.0 6.6 149.0 3.5 150.0 1.2 156.0 8.1 157.0 3.0 158.0 7.9 159.0 2.6 160.0 2.6 169.0 2.8 171.0 2.6 181.0 80.0 182.0 6.4 183.0 77.1 184.0 5.7 185.0 24.9 186.0 1.8 187.0 2.8 216.0 4.4 217.0 77.9 218.0 10.8 219.0 100.0 220.0 9.3 221.0 48.1 222.0 3.8 223.0 10.3 252.0 4.2 254.0 6.8 256.0 4.4 258.0 1.4 288.0 1.0 290.0 2.0 292.0 1.6
400 MHz in DMSO-d6
90 MHz in DMSO-d6
parameter in acetone-d6
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1H NMR 399.65 MHz C6 H6 Cl6 0.045 g : 0.5 ml DMSO-d6 alpha-1,2,3,4,5,6-hexachlorocyclohexane 
Assign. Shift(ppm)
A 5.177 B 4.995 C 4.434
Hz ppm Int.2082.15 5.210 32 2081.79 5.210 30 2079.59 5.204 37 2079.22 5.203 36 2076.29 5.196 39 2075.81 5.195 41 2073.36 5.188 172 2070.56 5.181 999 2067.75 5.174 1000 2064.94 5.167 166 2059.08 5.153 31 2010.13 5.030 53 2007.32 5.023 59 2005.74 5.019 69 2002.81 5.012 309 2002.32 5.011 258 2000.00 5.005 436 1997.19 4.998 258 1995.12 4.993 299 1992.31 4.986 462 1989.87 4.980 259 1989.38 4.978 285 1986.57 4.971 57 1984.99 4.967 60 1982.18 4.960 52 1784.42 4.465 127 1780.76 4.456 39 1777.10 4.447 779 1774.17 4.440 567 1771.73 4.434 65 1769.29 4.428 544 1766.48 4.421 698 1763.06 4.412 33 1759.16 4.402 103
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1H NMR 89.56 MHz C6 H6 Cl6 0.068 g : 0.5 ml DMSO-d6 alpha-1,2,3,4,5,6-hexachlorocyclohexane Assign. Shift(ppm)
A 5.15 B 4.97 C 4.41 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.465.81 5.202 84 463.19 5.172 551 462.69 5.167 519 460.94 5.147 707 460.38 5.141 1000 457.75 5.112 207 455.50 5.086 101 452.94 5.058 236 452.50 5.053 207 450.13 5.027 230 449.31 5.017 158 447.81 5.001 177 446.13 4.982 100 445.13 4.971 244 442.38 4.940 416 441.75 4.933 284 440.13 4.915 226 439.50 4.908 233 435.13 4.859 67 432.56 4.830 65 407.13 4.546 146 400.19 4.469 639 397.25 4.436 473 392.50 4.383 400 389.63 4.351 503 382.69 4.274 66
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1H NMR 300 MHz C6 H6 Cl6 4 mol% in acetone-d6 alpha-1,2,3,4,5,6-hexachlorocyclohexane Parameter ppm Hz
D(A) 5.041 D(B) 5.041 D(C) 4.965 D(D) 4.372 D(E) 4.372 D(F) 4.965 J(A,B) 3.38 J(A,C) -0.49 J(A,D) 0.26 J(A,E) -0.38 J(A,F) 3.28 J(B,C) 3.28 J(B,D) -0.38 J(B,E) 0.26 J(B,F) -0.49 J(C,D) 10.90 J(C,E) -0.23 J(C,F) -0.05 J(D,E) 10.24 J(D,F) -0.23 J(E,F) 10.90 HAYAMIZU,K. ET AL. TETRAHEDRON 27, 779 (1972)
Hz ppm Int.1516.61 5.055 95 1513.76 5.046 786 1511.09 5.037 1000 1508.26 5.028 187 1503.53 5.012 47 1500.82 5.003 32 1498.99 4.997 59 1496.20 4.987 280 1493.39 4.978 367 1490.63 4.969 202 1488.45 4.961 280 1485.65 4.952 417 1482.91 4.943 242 1480.06 4.934 35 1478.24 4.927 50 1475.57 4.919 43 1324.06 4.414 117 1316.75 4.389 725 1313.85 4.379 556 1309.02 4.363 529 1306.13 4.354 644 1298.80 4.329 90
in DMSO-d6
KBr disc
nujol mull
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