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
Mass
MS-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
1H NMR | 399.65 MHz |
C10 H16 O4 | 0.036 g : 0.5 ml DMSO-d6 |
1,1-cyclohexanediacetic acid |
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Assign. Shift(ppm) |
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
1,1-Cyclohexanediacetic acid(4355-11-7) IR1 Atlas of Related Products
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