2,2-Dimethylglutaric acid(681-57-2) MS
Product Name2,2-Dimethylglutaric acid
CAS681-57-2
Molecular FormulaC7H12O4
Molecular Weight160.17
InChIInChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey BTUDGPVTCYNYLK-UHFFFAOYSA-N
SmilesC(O)(=O)C(C)(C)CCC(O)=O
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MassMS-NW-7924 2,2-dimethylglutaric acid C7H12O4 (Mass of molecular ion: 160)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.8 17.0 1.1 18.0 4.8 26.0 1.8 27.0 19.0 28.0 5.0 29.0 14.6 31.0 3.9 38.0 1.2 39.0 16.0 40.0 2.8 41.0 57.8 42.0 7.6 43.0 15.5 45.0 12.2 50.0 1.0 51.0 1.8 53.0 6.9 54.0 1.4 55.0 34.2 56.0 10.5 57.0 42.2 58.0 2.3 59.0 9.2 60.0 11.2 67.0 2.7 68.0 3.2 69.0 100.0 70.0 21.1 71.0 5.2 72.0 1.4 73.0 43.1 74.0 2.7 81.0 2.1 83.0 3.6 86.0 1.4 87.0 3.5 88.0 20.2 89.0 1.1 96.0 2.0 97.0 88.0 98.0 7.0 99.0 7.5 100.0 1.0 101.0 3.8 114.0 15.0 115.0 55.9 116.0 5.8 127.0 3.3 142.0 6.8 143.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H12 O4 0.057 g : 0.5 ml CDCl3 2,2-dimethylglutaric acid 
Assign. Shift(ppm)
A 11.9 B 2.41 C 1.92 D 1.232
Hz ppm Int.1062.82 11.868 168 225.50 2.518 29 224.05 2.502 34 217.47 2.429 78 215.16 2.403 55 213.02 2.379 34 211.91 2.367 25 209.18 2.336 81 179.10 2.000 76 175.51 1.960 33 173.21 1.935 57 170.98 1.910 80 164.32 1.835 37 163.04 1.821 34 110.40 1.233 1000
in D2O
in CDCl3
KBr disc
nujol mull
