3-ETHYL-3-METHYLGLUTARIC ACID(5345-01-7) IR2
Product Name3-ETHYL-3-METHYLGLUTARIC ACID
CAS5345-01-7
Molecular FormulaC8H14O4
Molecular Weight174.19
InChIInChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey XAWFHZMTJUGGEE-UHFFFAOYSA-N
SmilesC(O)(=O)CC(CC)(C)CC(O)=O
-
MassMS-NW-1813 3-ethyl-3-methylglutaric acid C8H14O4 (Mass of molecular ion: 174)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 3.0 17.0 1.5 18.0 6.9 26.0 2.1 27.0 36.8 28.0 5.9 29.0 34.5 31.0 6.8 38.0 2.0 39.0 32.6 40.0 5.3 41.0 73.7 42.0 12.2 43.0 41.9 44.0 1.5 45.0 15.3 50.0 1.6 51.0 3.3 52.0 1.5 53.0 15.6 54.0 4.4 55.0 52.8 56.0 4.6 57.0 7.1 58.0 3.1 59.0 8.4 60.0 30.1 61.0 2.7 65.0 1.4 67.0 8.2 68.0 12.5 69.0 91.2 70.0 19.7 71.0 35.5 72.0 6.7 73.0 100.0 74.0 4.6 81.0 10.0 82.0 3.3 83.0 2.6 84.0 4.8 85.0 5.1 86.0 1.7 87.0 1.0 94.0 2.6 95.0 2.3 96.0 7.6 97.0 53.4 98.0 6.9 99.0 29.2 100.0 3.0 103.0 1.0 109.0 3.4 110.0 2.1 111.0 1.3 113.0 6.1 114.0 21.1 115.0 77.8 116.0 5.3 126.0 2.3 127.0 58.2 128.0 21.2 129.0 2.0 138.0 2.4 141.0 2.7 145.0 1.2 156.0 6.9 157.0 2.7
90 MHz in CDCl3
-
1H NMR 89.56 MHz C8 H14 O4 0.053 g : 0.5 ml CDCl3 3-ethyl-3-methylglutaric acid 
Assign. Shift(ppm)
A 11.61 B 2.516 C 1.49 D 1.118 E 0.904
Hz ppm Int.1039.32 11.605 174 225.33 2.516 1000 140.91 1.574 116 133.39 1.490 160 132.19 1.476 95 100.15 1.119 910 86.99 0.972 214 80.24 0.896 419 72.38 0.809 108
in CDCl3
KBr disc
nujol mull
