Pivaloylacetonitrile(59997-51-2) IR2
Product NamePivaloylacetonitrile
CAS59997-51-2
Molecular FormulaC7H11NO
Molecular Weight125.17
InChIInChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
InChIKey MXZMACXOMZKYHJ-UHFFFAOYSA-N
SmilesC(#N)CC(=O)C(C)(C)C
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MassMS-IW-2678 4,4-dimethyl-3-oxovaleronitrile C7H11NO (Mass of molecular ion: 125)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 6.4 28.0 2.1 29.0 38.0 38.0 1.3 39.0 13.4 40.0 8.8 41.0 61.4 42.0 4.8 43.0 1.2 53.0 1.4 54.0 1.0 55.0 6.4 56.0 1.8 57.0 100.0 58.0 5.5 68.0 9.0 69.0 8.2 82.0 4.1 85.0 2.5 97.0 10.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H11 N O 0.036 g : 0.5 ml CDCl3 4,4-dimethyl-3-oxovaleronitrile 
Assign. Shift(ppm)
A 3.679 B 1.211
Hz ppm Int.1470.46 3.680 455 484.01 1.212 1000
in CDCl3
KBr disc
nujol mull
