3,3-Dimethylbutyric acid(1070-83-3) IR1
Product Name3,3-Dimethylbutyric acid
CAS1070-83-3
Molecular FormulaC6H12O2
Molecular Weight116.16
InChIInChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey MLMQPDHYNJCQAO-UHFFFAOYSA-N
SmilesC(O)(=O)CC(C)(C)C
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MassMS-NW-3268 3,3-dimethylbutyric acid C6H12O2 (Mass of molecular ion: 116)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 27.0 8.4 28.0 1.2 29.0 21.4 31.0 2.0 38.0 1.0 39.0 10.5 40.0 1.4 41.0 28.2 42.0 2.2 43.0 20.6 45.0 3.7 51.0 1.0 53.0 1.8 55.0 15.5 56.0 4.0 57.0 100.0 58.0 4.7 59.0 82.3 60.0 14.7 61.0 1.0 83.0 2.0 100.0 1.0 101.0 6.2
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H12 O2 0.04 ml : 0.5 ml CDCl3 3,3-dimethylbutyric acid 
Parameter ppm Hz
D(A) 11.9 D(B) 2.236 D(C) 1.064
Hz ppm Int.3566.11 11.887 35 670.75 2.236 222 319.17 1.064 1000
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1H NMR 89.56 MHz C6 H12 O2 0.04 ml : 0.5 ml CDCl3 3,3-dimethylbutyric acid Assign. Shift(ppm)
A 11.89 B 2.235 C 1.063
Hz ppm Int.1064.61 11.888 39 200.29 2.237 208 95.28 1.064 1000
in CDCl3
liquid film
