Isovaleric acid(503-74-2) IR1
Product NameIsovaleric acid
CAS503-74-2
Molecular FormulaC5H10O2
Molecular Weight102.13
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-N
SmilesC(O)(=O)CC(C)C
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MassMS-NW-4075 isovaleric acid C5H10O2 (Mass of molecular ion: 102)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.8 18.0 1.3 26.0 1.1 27.0 16.4 28.0 1.9 29.0 7.2 31.0 1.8 38.0 1.8 39.0 13.3 40.0 2.0 41.0 33.2 42.0 7.3 43.0 32.1 44.0 1.1 45.0 16.5 55.0 2.5 56.0 3.1 57.0 3.0 59.0 3.9 60.0 100.0 61.0 5.1 69.0 5.2 84.0 1.2 85.0 1.0 87.0 16.8
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C5 H10 O2 0.04 ml : 0.5 ml CDCl3 isovaleric acid 
Assign. Shift(ppm)
A 11.92 B 2.23 C 2.12 D 0.990
Hz ppm Int.1067.18 11.916 207 206.27 2.304 32 205.25 2.292 47 202.94 2.266 102 201.15 2.246 144 198.93 2.222 287 197.56 2.206 346 194.40 2.171 76 189.61 2.118 41 188.59 2.106 47 183.12 2.045 39 91.77 1.025 1000 89.38 0.998 261 87.59 0.979 226 85.19 0.952 832
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1H NMR 399.65 MHz C5 H10 O2 0.04 ml : 0.5 ml CDCl3 isovaleric acid Assign. Shift(ppm)
A 11.9 B 2.234 C 2.121 D 0.989
Hz ppm Int.903.01 2.260 20 901.91 2.257 21 901.36 2.256 21 896.97 2.245 279 896.23 2.243 350 892.57 2.234 34 889.27 2.226 468 866.19 2.168 22 859.60 2.151 54 858.50 2.149 23 853.19 2.135 87 851.91 2.132 50 846.41 2.118 92 845.50 2.116 71 839.82 2.102 61 838.90 2.100 66 833.04 2.085 24 832.13 2.083 38 398.39 0.997 1000 391.79 0.981 949
in CDCl3
liquid film
