1,1-Cyclohexanediacetic acid(4355-11-7) IR1
Product Name1,1-Cyclohexanediacetic acid
CAS4355-11-7
Molecular FormulaC10H16O4
Molecular Weight200.23
InChIInChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
InChIKey YQPCHPBGAALCRT-UHFFFAOYSA-N
SmilesC1(CC(O)=O)(CC(O)=O)CCCCC1
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MassMS-IW-0686 1,1-cyclohexanediacetic acid C10H16O4 (Mass of molecular ion: 200)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.1 18.0 6.6 27.0 3.4 28.0 1.6 29.0 3.2 39.0 5.7 40.0 1.4 41.0 9.8 42.0 1.8 43.0 4.2 45.0 2.1 53.0 3.8 54.0 6.2 55.0 10.2 56.0 1.1 57.0 1.6 60.0 7.0 61.0 3.0 65.0 1.3 66.0 1.4 67.0 15.7 68.0 7.4 69.0 1.6 71.0 1.4 73.0 1.1 77.0 2.0 78.0 2.3 79.0 12.2 80.0 30.3 81.0 100.0 82.0 8.2 83.0 1.4 91.0 1.4 92.0 1.8 93.0 2.9 94.0 14.4 95.0 37.0 96.0 18.3 97.0 5.9 98.0 1.0 99.0 6.1 105.0 2.1 109.0 1.3 110.0 6.3 111.0 1.2 120.0 3.0 121.0 1.0 122.0 26.4 123.0 73.4 124.0 6.5 136.0 1.4 137.0 1.4 138.0 1.9 139.0 1.4 140.0 23.6 141.0 50.0 142.0 4.5 154.0 6.8 164.0 1.1 182.0 2.4 183.0 2.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H16 O4 0.036 g : 0.5 ml DMSO-d6 1,1-cyclohexanediacetic acid 
Assign. Shift(ppm)
A 11.9 B 2.406 C 1.45 D 1.43 E 1.35
Hz ppm Int.4776.80 11.953 104 961.81 2.407 1000 579.17 1.450 361 572.21 1.432 188 571.66 1.431 188 569.46 1.425 184 541.44 1.355 89 539.06 1.349 84 538.33 1.348 84
in DMSO-d6
KBr disc
nujol mull
