Isobutyronitrile(78-82-0) MS
Product NameIsobutyronitrile
CAS78-82-0
Molecular FormulaC4H7N
Molecular Weight69.11
InChIInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
InChIKey LRDFRRGEGBBSRN-UHFFFAOYSA-N
SmilesC(#N)C(C)C
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MassMS-NW-0916 isobutyronitrile C4H7N (Mass of molecular ion: 69)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.9 26.0 8.0 27.0 14.0 28.0 22.6 29.0 1.2 37.0 3.9 38.0 4.5 39.0 12.4 40.0 5.5 41.0 25.3 42.0 100.0 43.0 3.5 51.0 5.5 52.0 11.3 53.0 11.2 54.0 28.7 55.0 1.1 64.0 1.5 66.0 1.2 67.0 1.0 68.0 60.2 69.0 2.7
parameter in benzene
400 MHz in CDCl3
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1H NMR 300 MHz C4 H7 N 100 mol% in benzene isobutyronitrile 
Parameter ppm Hz
D(A) 2.525 D(B) 1.057 J(A,B) 7.03 J(A,B') 7.03 J(B,B') 0.0 SCHRUMPF,G. TETRAHEDRON LETT. 33, 3421 (1972)
Hz ppm Int.771.70 2.572 28 764.67 2.549 68 757.64 2.525 93 750.61 2.502 72 743.58 2.479 31 320.59 1.069 1000 313.56 1.045 966
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1H NMR 399.65 MHz C4 H7 N 0.05 ml : 0.5 ml CDCl3 isobutyronitrile Assign. Shift(ppm)
A 2.721 B 1.331
Hz ppm Int.1101.93 2.758 58 1094.85 2.740 136 1087.89 2.723 178 1080.81 2.705 141 1073.73 2.687 63 535.40 1.340 1000 532.59 1.333 78 528.32 1.322 947
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
PHOTOLYSIS IN H2O2/H2O, 36C
