3-Hydroxypropionitrile(109-78-4) MS
Product Name3-Hydroxypropionitrile
CAS109-78-4
Molecular FormulaC3H5NO
Molecular Weight71.08
InChIInChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
InChIKey WSGYTJNNHPZFKR-UHFFFAOYSA-N
SmilesC(#N)CCO
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MassMS-NW-1438 3-hydroxypropionitrile C3H5NO (Mass of molecular ion: 71)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
14.0 2.1 15.0 7.1 17.0 1.6 18.0 7.0 25.0 1.3 26.0 13.0 27.0 5.2 28.0 4.9 29.0 11.2 30.0 1.5 31.0 100.0 32.0 1.1 38.0 2.6 39.0 3.0 40.0 5.9 41.0 66.0 42.0 7.9 43.0 1.7 51.0 5.5 52.0 10.4 53.0 11.7 54.0 1.3
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C3 H5 N O 0.04 ml : 0.5 ml CDCl3 3-hydroxypropionitrile 
Assign. Shift(ppm)
A 3.849 B 3.44 C 2.612 J(A,C)=6.1HZ.
Hz ppm Int.
351.25 3.922 364 345.13 3.854 734 339.06 3.786 453 308.38 3.444 106 239.81 2.678 437 236.50 2.641 38 233.88 2.612 1000 229.94 2.568 38 227.69 2.543 357
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1H NMR 300 MHz C3 H5 N O 0.04 ml : 0.5 ml CDCl3 3-hydroxypropionitrile Parameter ppm Hz
D(A) 3.849 D(B) 2.612 J(A,B) 6.08 D(C) 3.44
Hz ppm Int.
1160.83 3.869 485 1154.76 3.849 1000 1148.68 3.829 518 1032.00 3.440 89 789.63 2.632 518 783.56 2.612 996 777.48 2.592 485
in CDCl3
liquid film
UV PHOTOLYSIS IN H2O2, 43C
