2-Methylglutaric Acid(617-62-9) IR1
Product Name2-Methylglutaric Acid
CAS617-62-9
Molecular FormulaC6H10O4
Molecular Weight146.14
InChIInChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey AQYCMVICBNBXNA-UHFFFAOYSA-N
SmilesC(O)(=O)C(C)CCC(O)=O
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MassMS-IW-5246 2-methylglutaric acid C6H10O4 (Mass of molecular ion: 146)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 2.7 18.0 14.2 26.0 2.6 27.0 15.2 28.0 14.7 29.0 16.8 30.0 1.4 31.0 4.2 39.0 10.4 40.0 1.7 41.0 25.8 42.0 24.8 43.0 21.8 44.0 2.0 45.0 16.6 51.0 1.1 53.0 3.6 54.0 6.3 55.0 61.2 56.0 62.8 57.0 7.1 58.0 7.1 59.0 14.8 60.0 33.7 61.0 1.7 69.0 27.7 70.0 1.3 71.0 1.5 72.0 4.2 73.0 15.6 74.0 25.2 82.0 5.5 83.0 17.2 84.0 5.6 85.0 9.2 86.0 1.7 87.0 12.7 99.0 2.2 100.0 100.0 101.0 12.4 102.0 2.5 128.0 32.2 129.0 7.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C6H10O4 0.040 g : 0.5 ml CDCl3 2-methylglutaric acid 
Assign. Shift(ppm)
A 11.8 B 2.560 C 2.458 D *1 2.008 E *1 1.820 F 1.229
Hz ppm Int.4728.58 11.828 61 1041.19 2.605 20 1034.23 2.587 74 1027.09 2.570 116 1020.13 2.552 121 1013.17 2.535 83 1006.02 2.517 27 1000.89 2.504 22 991.37 2.480 173 989.72 2.476 178 982.39 2.458 360 975.98 2.442 212 975.07 2.439 203 965.36 2.415 22 821.93 2.056 40 814.23 2.037 90 806.54 2.018 96 800.13 2.002 130 792.44 1.983 107 784.74 1.963 43 743.53 1.860 51 736.20 1.842 88 729.61 1.825 113 722.28 1.807 107 716.23 1.792 63 708.36 1.772 30 494.77 1.238 1000 487.63 1.220 971
in CDCl3
KBr disc
nujol mull
