cis-Hexahydrophthalic acid(610-09-3) 1H NMR
Product Namecis-Hexahydrophthalic acid
CAS610-09-3
Molecular FormulaC8H12O4
Molecular Weight172.18
InChIInChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKey QSAWQNUELGIYBC-OLQVQODUNA-N
Smiles[C@@H]1(C(O)=O)CCCC[C@@H]1C(O)=O |&1:0,8,r|
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MassMS-NW-0391 cis-1,2-cyclohexanedicarboxylic acid C8H12O4 (Mass of molecular ion: 172)
Source Temperature: 160 °C Sample Temperature: 110 °C Direct, 75 eV
17.0 1.3 18.0 6.4 26.0 1.9 27.0 15.8 28.0 3.3 29.0 7.1 31.0 1.4 38.0 1.4 39.0 20.7 40.0 3.4 41.0 29.0 42.0 2.6 43.0 11.7 44.0 1.1 45.0 7.9 47.0 1.1 50.0 2.0 51.0 4.3 52.0 2.3 53.0 12.4 54.0 28.7 55.0 12.1 56.0 2.9 57.0 2.8 60.0 2.5 65.0 2.1 66.0 9.5 67.0 47.5 68.0 11.9 69.0 3.0 70.0 1.7 71.0 1.2 73.0 10.6 77.0 4.5 78.0 1.0 79.0 12.8 80.0 31.4 81.0 90.8 82.0 36.0 83.0 3.6 84.0 1.3 85.0 1.7 86.0 4.8 87.0 5.5 94.0 2.6 95.0 4.4 97.0 8.6 98.0 2.0 99.0 8.3 100.0 3.7 107.0 1.1 108.0 47.5 109.0 7.2 110.0 1.3 111.0 4.7 112.0 5.4 113.0 1.0 117.0 1.2 125.0 2.1 126.0 100.0 127.0 9.2 128.0 5.1 136.0 2.8 154.0 31.2 155.0 3.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H12 O4 0.044 g : 0.5 ml DMSO-d6 cis-1,2-cyclohexanedicarboxylic acid 
Assign. Shift(ppm)
A 12.04 B 2.67 C 1.87 D 1.67 E 1.37 ASSIGNED BY C-H COSY.
Hz ppm Int.4809.95 12.036 520 1072.44 2.684 639 1068.23 2.673 890 1064.01 2.663 674 759.23 1.900 333 751.72 1.881 413 745.85 1.867 506 738.53 1.848 344 728.64 1.824 38 726.99 1.820 30 676.25 1.693 410 672.04 1.682 489 668.92 1.674 421 668.37 1.673 421 665.44 1.666 394 663.61 1.661 428 660.68 1.654 348 658.85 1.649 365 658.48 1.648 364 655.74 1.641 300 646.39 1.618 40 645.30 1.615 31 577.16 1.445 33 576.42 1.443 37 565.25 1.415 216 549.32 1.375 976 545.65 1.366 1000 543.09 1.359 900 533.93 1.336 282 533.56 1.336 281 529.17 1.325 224 520.38 1.303 63 517.26 1.295 36 516.90 1.294 35 516.16 1.292 31
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
