2,2,4-TRIMETHYL-3-HYDROXY-N-VALERONITRILE(59346-56-4) 1H NMR
Product Name2,2,4-TRIMETHYL-3-HYDROXY-N-VALERONITRILE
CAS59346-56-4
Molecular FormulaC8H15NO
Molecular Weight141.21
InChIInChI=1S/C8H15NO/c1-6(2)7(10)8(3,4)5-9/h6-7,10H,1-4H3
InChIKey YQUDZXMXULHYPN-UHFFFAOYSA-N
SmilesC(#N)C(C)(C)C(O)C(C)C
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MassMS-NW-8761 3-hydroxy-2,2,4-trimethylvaleronitrile C8H15NO (Mass of molecular ion: 141)
Source Temperature: 270 °C Sample Temperature: 130 °C Reservoir, 75 eV
15.0 2.5 18.0 1.4 26.0 1.3 27.0 19.3 28.0 10.4 29.0 14.2 30.0 3.3 31.0 10.6 38.0 1.1 39.0 15.5 40.0 3.0 41.0 33.5 42.0 20.8 43.0 71.8 44.0 3.4 45.0 10.9 51.0 1.1 52.0 2.3 53.0 4.3 54.0 16.5 55.0 69.7 56.0 26.1 57.0 33.1 58.0 1.8 59.0 1.2 66.0 1.0 67.0 1.5 68.0 11.3 69.0 100.0 70.0 43.5 71.0 8.3 72.0 77.6 73.0 94.8 74.0 4.4 81.0 1.4 82.0 2.6 83.0 2.3 84.0 3.7 85.0 1.7 97.0 1.0 98.0 14.9 99.0 1.5 100.0 2.0 124.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H15 N O 0.05 ml : 0.5 ml CDCl3 3-hydroxy-2,2,4-trimethylvaleronitrile 
Assign. Shift(ppm)
A 3.249 B 2.64 C 2.009 D *1 1.433 E *1 1.346 F 1.054
Hz ppm Int.1300.29 3.254 190 1297.00 3.246 187 1055.66 2.642 23 818.48 2.048 23 815.31 2.041 23 811.65 2.031 57 808.35 2.023 56 804.81 2.014 77 801.51 2.006 76 797.97 1.997 61 794.68 1.989 59 791.14 1.980 27 787.84 1.972 26 573.00 1.434 1000 538.09 1.347 973 424.80 1.063 902 417.72 1.046 933
in CDCl3
KBr disc
nujol mull
