1,1'-Bi(cyclooctane)(6708-17-4) MS
Product Name1,1'-Bi(cyclooctane)
CAS6708-17-4
Molecular FormulaC16H30
Molecular Weight222.41
InChIInChI=1S/C16H30/c1-3-7-11-15(12-8-4-1)16-13-9-5-2-6-10-14-16/h15-16H,1-14H2
InChIKey NLUNLVTVUDIHFE-UHFFFAOYSA-N
SmilesC1(C2CCCCCCC2)CCCCCCC1
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MassMS-IW-1707 bicyclooctyl C16H30 (Mass of molecular ion: 222)
Source Temperature: 270 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 2.2 29.0 4.9 39.0 3.4 41.0 21.7 42.0 2.1 43.0 5.7 53.0 2.7 54.0 6.8 55.0 40.6 56.0 3.3 57.0 4.5 66.0 2.3 67.0 16.5 68.0 7.8 69.0 100.0 70.0 6.4 71.0 3.2 77.0 1.1 79.0 2.3 80.0 1.7 81.0 18.2 82.0 33.0 83.0 5.8 91.0 1.0 95.0 9.4 96.0 4.0 97.0 2.1 109.0 2.4 110.0 28.7 111.0 90.4 112.0 8.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C16 H30 0.05 ml : 0.5 ml CDCl3 bicyclooctyl 
Assign. Shift(ppm)
A *2 1.675 B *1 1.59 C *3 1.56 D *3 1.50 E 1.50 to 1.38 F *2 1.38 G *1 1.285
Hz ppm Int.684.94 1.714 167 683.72 1.711 172 677.86 1.697 327 676.03 1.692 319 672.12 1.682 306 669.80 1.676 344 667.36 1.670 363 665.41 1.665 336 662.23 1.658 289 658.33 1.648 273 651.98 1.632 153 640.26 1.603 535 637.08 1.595 416 632.57 1.583 673 631.23 1.580 727 623.90 1.562 397 619.63 1.551 451 611.21 1.530 158 609.99 1.527 179 603.76 1.511 370 601.68 1.506 525 598.75 1.499 484 596.68 1.494 422 593.87 1.486 570 590.82 1.479 770 588.50 1.473 1000 585.69 1.466 888 580.93 1.454 800 579.83 1.451 815 574.83 1.439 476 573.12 1.435 496 570.43 1.428 494 567.14 1.420 465 564.09 1.412 486 559.94 1.402 590 556.40 1.393 487 555.05 1.389 499 552.25 1.382 499 549.32 1.375 425 546.39 1.368 368 543.58 1.361 279 538.70 1.348 202 536.01 1.342 216 527.34 1.320 364 524.05 1.312 313 518.55 1.298 396 514.40 1.288 422 510.99 1.279 279 509.89 1.276 271 505.25 1.265 360 502.32 1.257 245 496.34 1.242 141 493.53 1.235 96
in CDCl3
