Cycloheptanecarboxylic acid(1460-16-8) 1H NMR
Product NameCycloheptanecarboxylic acid
CAS1460-16-8
Molecular FormulaC8H14O2
Molecular Weight142.2
InChIInChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)
InChIKey VZFUCHSFHOYXIS-UHFFFAOYSA-N
SmilesC1(C(O)=O)CCCCCC1
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MassMS-NW-6393 cycloheptanecarboxylic acid C8H14O2 (Mass of molecular ion: 142)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.4 17.0 1.6 18.0 7.3 26.0 1.9 27.0 19.0 28.0 6.6 29.0 15.9 31.0 1.3 38.0 1.4 39.0 22.2 40.0 4.8 41.0 36.7 42.0 12.1 43.0 11.5 44.0 2.2 45.0 5.2 50.0 1.1 51.0 2.2 52.0 1.1 53.0 8.4 54.0 12.4 55.0 100.0 56.0 11.5 57.0 5.3 58.0 1.8 59.0 1.5 60.0 15.6 61.0 7.7 65.0 1.8 66.0 2.1 67.0 20.9 68.0 10.9 69.0 11.2 70.0 12.6 71.0 4.0 73.0 33.9 74.0 4.7 77.0 1.5 78.0 2.2 79.0 2.2 80.0 4.4 81.0 10.9 82.0 40.3 83.0 23.1 84.0 1.8 85.0 1.3 86.0 7.1 87.0 10.5 88.0 2.8 93.0 1.2 95.0 6.2 96.0 21.7 97.0 19.7 98.0 1.7 99.0 45.0 100.0 10.8 101.0 2.5 106.0 1.5 109.0 1.4 113.0 5.6 114.0 1.3 124.0 15.1 125.0 2.0 127.0 3.3 142.0 16.7 143.0 1.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O2 0.04 ml : 0.5 ml CDCl3 cycloheptanecarboxylic acid 
Assign. Shift(ppm)
A 11.5 B 2.511 C 1.966 D 1.77 to 1.650 E 1.61 to 1.430 ASSIGNED BY H-H COSY.
Hz ppm Int.1017.49 2.546 138 1013.09 2.535 233 1008.15 2.523 344 1003.75 2.512 476 999.17 2.501 289 994.41 2.489 275 990.01 2.478 131 801.35 2.006 178 797.32 1.996 293 792.93 1.985 413 789.26 1.975 307 788.53 1.974 297 786.15 1.968 432 782.85 1.959 348 778.64 1.949 403 776.63 1.944 343 772.23 1.933 276 721.13 1.805 33 713.43 1.786 61 711.05 1.780 81 705.92 1.767 242 702.81 1.759 280 698.60 1.749 404 695.67 1.741 585 692.55 1.733 538 689.26 1.725 453 688.34 1.723 454 685.41 1.716 855 682.84 1.709 602 682.30 1.708 610 680.83 1.704 613 677.90 1.697 345 675.88 1.692 556 674.05 1.687 278 672.59 1.683 354 671.49 1.681 627 668.19 1.672 286 661.78 1.656 325 658.67 1.649 175 652.99 1.634 61 650.97 1.629 65 647.68 1.621 95 647.13 1.620 94 644.01 1.612 138 640.17 1.602 209 639.07 1.600 205 636.14 1.592 262 633.21 1.585 313 629.54 1.576 572 628.81 1.574 598 626.43 1.568 1000 623.86 1.562 731 621.85 1.556 732 620.75 1.554 671 619.84 1.551 678 618.19 1.547 680 614.71 1.539 586 613.42 1.535 451 611.78 1.531 358 607.93 1.522 458 606.83 1.519 480 605.37 1.515 475 602.80 1.509 297 600.79 1.504 338 597.31 1.495 427 594.01 1.487 331 593.09 1.485 300 589.98 1.477 263 588.70 1.474 237 587.78 1.471 261 585.58 1.466 246 581.19 1.455 119 579.17 1.450 143 576.97 1.444 77 574.96 1.439 88 570.93 1.429 36
in CDCl3
liquid film
4880 A,200 M,liquid
