Molecular FormulaC5H11NO2
Molecular Weight117.15
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N
SmilesC(O)(=O)[C@H](C(C)C)N
Mass
MS-NW-0245 DL-valine C5H11NO2 (Mass of molecular ion: 117)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
18.0 2.6 27.0 6.7 28.0 19.6 29.0 10.8 30.0 8.1 39.0 6.7 41.0 8.4 42.0 2.8 43.0 7.2 44.0 1.2 45.0 1.5 46.0 5.4 53.0 1.1 54.0 2.1 55.0 28.7 56.0 9.8 57.0 19.1 58.0 3.2 69.0 1.0 70.0 2.5 72.0 100.0 73.0 5.7 74.0 34.5 75.0 14.0 84.0 1.0
90 MHz in D2O
1H NMR | 89.56 MHz |
C5 H11 N O2 | 0.04 g : 0.5 ml D2O |
DL-valine |
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Assign. Shift(ppm) |
Hz ppm Int.
325.50 3.635 468 321.13 3.586 502 213.56 2.385 50 209.13 2.336 49 206.56 2.307 74 202.13 2.257 70 199.44 2.227 67 195.25 2.181 63 192.50 2.150 40 97.00 1.084 909 92.38 1.032 1000 90.00 1.005 856 85.44 0.954 834
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
DL-Valine(516-06-3) IR2 Atlas of Related Products
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