2,2 DIMETHYL-4-CYANOBUTYRALDEHYDE(6140-61-0) IR1
Product Name2,2 DIMETHYL-4-CYANOBUTYRALDEHYDE
CAS6140-61-0
Molecular FormulaC7H11NO
Molecular Weight125.17
InChIInChI=1S/C7H11NO/c1-7(2,6-9)4-3-5-8/h6H,3-4H2,1-2H3
InChIKey HKJVKIURQSVEQB-UHFFFAOYSA-N
SmilesC(#N)CCC(C)(C)C=O
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MassMS-IW-3500 4,4-dimethyl-5-oxovaleronitrile C7H11NO (Mass of molecular ion: 125)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.5 26.0 2.3 27.0 19.0 28.0 7.6 29.0 21.0 30.0 1.6 31.0 3.5 37.0 1.2 38.0 2.7 39.0 23.4 40.0 4.2 41.0 78.1 42.0 33.5 43.0 21.1 50.0 2.0 51.0 4.2 52.0 4.3 53.0 12.9 54.0 17.8 55.0 100.0 56.0 10.7 57.0 36.4 58.0 1.7 59.0 1.3 65.0 1.2 66.0 1.3 67.0 3.5 68.0 15.4 69.0 73.8 70.0 5.0 71.0 3.5 72.0 1.8 79.0 5.1 80.0 2.5 81.0 3.1 82.0 7.5 83.0 1.5 85.0 1.2 94.0 1.6 96.0 91.7 97.0 22.1 98.0 2.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H11 N O 0.05 ml : 0.5 ml CDCl3 4,4-dimethyl-5-oxovaleronitrile 
Assign. Shift(ppm)
A 9.446 B 2.330 C 1.896 D 1.129
Hz ppm Int.3775.02 9.446 348 939.82 2.352 147 935.67 2.342 34 932.86 2.335 122 932.13 2.333 177 930.79 2.330 111 927.86 2.322 38 923.95 2.312 171 765.75 1.917 165 761.84 1.907 30 759.03 1.900 94 757.57 1.896 159 754.15 1.888 35 749.76 1.877 136 451.42 1.130 1000
in CDCl3
liquid film
