3-Chloro-2,2-dimethylpropionic acid(13511-38-1) MS
Product Name3-Chloro-2,2-dimethylpropionic acid
CAS13511-38-1
Molecular FormulaC5H9ClO2
Molecular Weight136.58
InChIInChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey YBJGQSNSAWZZHL-UHFFFAOYSA-N
SmilesC(O)(=O)C(C)(C)CCl
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MassMS-KW-0553 3-chloro-2,2-dimethylpropionic acid C5H9ClO2 (Mass of molecular ion: 136)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.0 18.0 2.0 26.0 2.2 27.0 18.8 28.0 6.0 29.0 23.6 30.0 1.0 31.0 3.0 35.0 1.8 36.0 16.3 37.0 2.1 38.0 7.8 39.0 29.6 40.0 5.0 41.0 44.8 42.0 8.5 43.0 9.3 44.0 8.4 45.0 16.7 49.0 4.9 50.0 2.3 51.0 3.7 53.0 6.9 54.0 4.2 55.0 100.0 56.0 26.3 57.0 4.9 58.0 1.3 59.0 11.1 60.0 1.1 63.0 14.0 65.0 4.6 69.0 2.2 70.0 7.7 72.0 2.7 73.0 1.0 75.0 2.0 77.0 1.0 82.0 3.8 83.0 2.9 85.0 5.6 86.0 2.1 87.0 7.3 90.0 6.9 91.0 93.0 92.0 6.4 93.0 29.8 94.0 1.3 100.0 13.4 101.0 38.5 102.0 2.3 103.0 1.3 121.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H9 Cl O2 0.039 g : 0.5 ml CDCl3 3-chloro-2,2-dimethylpropionic acid 
Assign. Shift(ppm)
A 11.3 B 3.631 C 1.331
Hz ppm Int.1451.11 3.631 476 532.38 1.333 1000
in CDCl3
KBr disc
nujol mull
