Cyclohexanecarboxylic acid(98-89-5) IR2
Product NameCyclohexanecarboxylic acid
CAS98-89-5
Molecular FormulaC7H12O2
Molecular Weight128.17
InChIInChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-N
SmilesC1(C(O)=O)CCCCC1
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MassMS-NW-4853 cyclohexanecarboxylic acid C7H12O2 (Mass of molecular ion: 128)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 26.0 1.9 27.0 18.5 28.0 5.6 29.0 13.9 31.0 1.0 38.0 1.2 39.0 19.6 40.0 3.6 41.0 57.5 42.0 6.7 43.0 7.9 45.0 4.5 47.0 1.0 50.0 1.3 51.0 2.4 52.0 1.1 53.0 7.8 54.0 10.6 55.0 100.0 56.0 41.9 57.0 2.4 58.0 1.1 60.0 12.6 61.0 6.7 65.0 1.1 66.0 1.6 67.0 14.6 68.0 38.2 69.0 22.2 70.0 1.2 71.0 1.6 73.0 75.2 74.0 4.5 77.0 1.3 79.0 2.9 81.0 10.4 82.0 14.5 83.0 54.6 84.0 3.8 85.0 1.5 86.0 8.3 87.0 8.1 96.0 1.4 97.0 1.3 99.0 18.6 100.0 2.9 110.0 13.8 111.0 1.5 113.0 3.8 127.0 2.5 128.0 27.7 129.0 2.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H12 O2 0.072 g : 0.5 ml CDCl3 cyclohexanecarboxylic acid 
Assign. Shift(ppm)
A 11.85 B 2.330 C 1.936 D 1.762 E 1.648 F 1.457 G 1.29 J 1.24 J(B,F)=11.2HZ, J(B,C)=3.5HZ
Hz ppm Int.4736.87 11.853 103 945.87 2.367 258 942.39 2.359 518 938.73 2.349 321 934.88 2.340 524 931.22 2.331 1000 927.56 2.321 545 925.17 2.315 91 923.71 2.312 291 920.05 2.303 516 916.38 2.293 262 785.60 1.966 349 781.94 1.957 643 779.56 1.951 705 775.53 1.941 433 774.24 1.938 414 769.30 1.925 712 766.92 1.919 704 765.82 1.917 723 762.52 1.908 330 713.62 1.786 510 710.32 1.778 618 709.77 1.776 623 706.47 1.768 565 704.82 1.764 503 703.73 1.761 521 700.79 1.754 703 697.86 1.747 757 694.20 1.738 439 688.71 1.724 95 686.14 1.717 84 684.49 1.713 75 683.94 1.712 74 683.39 1.710 74 682.11 1.707 76 680.10 1.702 65 677.90 1.697 71 676.25 1.693 73 675.70 1.691 72 674.24 1.688 77 665.08 1.665 405 664.34 1.663 419 662.88 1.659 378 661.41 1.655 386 660.68 1.654 369 659.22 1.650 327 655.37 1.640 331 654.09 1.637 312 652.81 1.634 270 651.52 1.631 267 649.87 1.627 276 645.30 1.615 114 613.79 1.536 40 613.42 1.535 40 612.88 1.534 40 612.14 1.532 42 601.52 1.506 260 598.40 1.498 308 589.61 1.476 571 586.68 1.468 701 575.14 1.440 621 574.41 1.438 623 565.62 1.416 265 562.69 1.408 310 552.80 1.384 40 550.78 1.379 40 549.68 1.376 41 548.95 1.374 42 548.22 1.372 43 547.67 1.371 42 543.27 1.360 56 537.78 1.346 250 534.66 1.338 312 530.82 1.329 179 526.05 1.317 547 522.94 1.309 689 520.38 1.303 418 517.63 1.296 264 513.23 1.285 631 510.85 1.279 862 509.02 1.274 730 504.07 1.262 686 502.61 1.258 721 499.31 1.250 482 498.03 1.247 423 496.01 1.242 478 492.90 1.234 331 486.86 1.219 140 484.29 1.212 253 481.18 1.205 158 475.68 1.191 49 472.57 1.183 96 469.46 1.175 59
in CDCl3
CCl4 solution
KBr disc
liquid film
4880 A,200 M,powder
