1,1-DICHLOROPINACOLIN(22591-21-5) MS
Product Name1,1-DICHLOROPINACOLIN
CAS22591-21-5
Molecular FormulaC6H10Cl2O
Molecular Weight169.05
InChIInChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
InChIKey UDWZXMQIEHAAQT-UHFFFAOYSA-N
SmilesC(Cl)(Cl)C(=O)C(C)(C)C
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MassMS-IW-5079 1,1-dichloro-3,3-dimethyl-2-butanone C6H10Cl2O (Mass of molecular ion: 168)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 5.2 29.0 31.3 36.0 1.4 38.0 1.1 39.0 10.7 40.0 1.5 41.0 50.0 42.0 3.2 43.0 1.3 48.0 1.8 49.0 1.2 50.0 1.1 51.0 1.2 53.0 3.3 55.0 4.1 56.0 2.4 57.0 100.0 58.0 7.3 63.0 1.3 67.0 1.1 69.0 1.2 76.0 1.8 77.0 2.0 83.0 5.2 85.0 36.0 86.0 2.1 89.0 3.0 91.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H10 Cl2 O 0.041 g : 0.5 ml CDCl3 1,1-dichloro-3,3-dimethyl-2-butanone 
Assign. Shift(ppm)
A 6.375 B 1.287
Hz ppm Int.2547.73 6.375 235 514.53 1.288 1000
in CDCl3
KBr disc
nujol mull
