Chlorocyclohexane(542-18-7) MS
Product NameChlorocyclohexane
CAS542-18-7
Molecular FormulaC6H11Cl
Molecular Weight118.6
InChIInChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
InChIKey UNFUYWDGSFDHCW-UHFFFAOYSA-N
SmilesC1(Cl)CCCCC1
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MassMS-NW-1285 chlorocyclohexane C6H11Cl (Mass of molecular ion: 118)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.1 26.0 2.0 27.0 15.7 28.0 4.6 29.0 6.6 32.0 1.0 38.0 1.6 39.0 19.1 40.0 4.0 41.0 43.7 42.0 6.3 43.0 3.5 49.0 1.3 50.0 1.9 51.0 3.3 52.0 1.5 53.0 7.8 54.0 33.5 55.0 41.6 56.0 9.8 62.0 2.5 65.0 1.4 66.0 1.5 67.0 100.0 68.0 6.1 69.0 5.0 75.0 2.6 77.0 1.7 79.0 2.5 81.0 9.1 82.0 71.1 83.0 29.3 84.0 1.7 118.0 2.0
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C6 H11 Cl 0.04 ml : 0.5 ml CDCl3 chlorocyclohexane 
Assign. Shift(ppm)
A 4.01 B 2.29 to 1.12
Hz ppm Int.373.19 4.167 42 371.19 4.145 144 370.56 4.138 108 369.25 4.123 84 367.50 4.104 239 365.50 4.082 134 364.81 4.074 145 363.19 4.056 274 362.25 4.045 316 361.00 4.031 190 358.56 4.004 478 354.81 3.962 351 351.56 3.926 134 349.75 3.906 229 347.44 3.880 80 346.75 3.872 116 346.00 3.864 137 205.44 2.294 48 204.44 2.283 45 204.06 2.279 54 203.38 2.271 56 202.00 2.256 76 200.94 2.244 95 200.44 2.239 98 199.88 2.232 107 199.50 2.228 109 199.13 2.224 106 197.69 2.208 130 196.06 2.190 204 194.81 2.176 243 192.63 2.151 365 191.31 2.137 441 186.25 2.080 524 184.25 2.058 469 182.69 2.040 478 181.50 2.027 516 179.38 2.003 787 176.00 1.966 477 175.63 1.962 496 175.31 1.958 496 174.50 1.949 468 172.31 1.924 328 171.94 1.920 333 171.19 1.912 324 169.69 1.895 339 169.06 1.888 367 167.06 1.866 500 164.06 1.832 775 162.81 1.818 722 160.44 1.792 776 159.94 1.786 763 158.88 1.775 714 155.31 1.735 852 152.81 1.707 793 151.50 1.692 720 150.50 1.681 655 149.06 1.665 614 146.75 1.639 740 145.31 1.623 677 143.94 1.608 792 143.31 1.601 821 142.50 1.592 724 141.56 1.581 706 140.75 1.572 752 139.25 1.555 559 138.94 1.552 556 138.13 1.543 593 137.06 1.531 553 136.69 1.527 552 133.88 1.495 721 132.63 1.481 802 130.94 1.463 796 128.31 1.433 1000 125.69 1.404 777 124.50 1.391 752 123.25 1.377 672 120.56 1.347 915 118.75 1.326 848 117.06 1.308 628 115.63 1.292 524 113.88 1.272 481 111.81 1.249 408 111.50 1.245 415 109.81 1.227 284 108.00 1.206 227 105.06 1.174 142 104.06 1.162 117 102.75 1.148 90 100.94 1.128 72 100.63 1.124 79 99.75 1.114 61 99.13 1.107 54 98.44 1.100 43 97.75 1.092 50 97.19 1.086 57 96.88 1.082 50 96.50 1.078 43
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1H NMR 399.65 MHz C6 H11 Cl 0.05 ml : 0.5 ml CDCl3 chlorocyclohexane Assign. Shift(ppm)
A 4.003 B 2.062 C 1.80 D 1.660 E 1.54 F 1.36 G 1.30 ASSIGNED BY H-H COSY. J(A,B)=4.0HZ J(A,D)=9.6HZ J(C,D)=3.6HZ
Hz ppm Int.1613.40 4.038 158 1609.50 4.028 291 1604.00 4.014 342 1600.10 4.004 545 1596.19 3.994 345 1590.70 3.981 286 1586.91 3.971 159 833.74 2.087 520 830.44 2.078 563 825.32 2.066 503 824.46 2.063 504 820.43 2.053 608 819.34 2.051 636 816.28 2.043 614 738.16 1.848 34 733.03 1.835 192 729.00 1.825 340 726.56 1.818 422 724.49 1.813 455 723.51 1.811 442 720.21 1.803 583 714.72 1.789 728 710.08 1.777 652 706.42 1.768 324 704.96 1.764 297 700.20 1.753 81 697.02 1.745 81 693.73 1.736 60 691.53 1.731 54 688.11 1.722 49 685.30 1.715 66 681.40 1.705 264 677.61 1.696 298 671.39 1.680 515 668.09 1.672 725 664.79 1.664 435 661.87 1.657 388 658.57 1.648 675 655.03 1.640 563 648.93 1.624 251 645.39 1.615 298 639.28 1.600 43 639.04 1.599 43 635.25 1.590 48 632.57 1.583 40 629.15 1.575 64 619.87 1.552 326 617.31 1.545 386 611.57 1.531 352 609.25 1.525 252 607.67 1.521 261 606.45 1.518 239 603.15 1.510 203 599.98 1.502 137 596.31 1.493 48 562.74 1.409 209 559.45 1.400 234 552.49 1.383 491 549.07 1.374 679 545.53 1.366 405 542.11 1.357 456 539.06 1.349 908 536.01 1.342 1000 531.74 1.331 633 530.52 1.328 627 528.56 1.323 571 527.22 1.320 626 525.51 1.315 613 517.70 1.296 137 515.26 1.290 220 512.21 1.282 140 505.25 1.265 72 502.08 1.257 51
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
