allo-DL-Threonine(144-98-9) IR1
Product Nameallo-DL-Threonine
CAS144-98-9
Molecular FormulaC4H9NO3
Molecular Weight119.12
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N
SmilesC(O)(=O)[C@H]([C@@H](O)C)N
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MassMS-NW-5081 allo-DL-threonine C4H9NO3 (Mass of molecular ion: 119)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
14.0 1.6 15.0 5.6 17.0 1.0 18.0 7.2 19.0 4.4 26.0 1.8 27.0 8.3 28.0 37.7 29.0 50.8 30.0 21.7 31.0 1.9 39.0 1.8 41.0 2.0 42.0 4.6 43.0 9.9 44.0 6.7 45.0 24.5 46.0 4.0 47.0 1.1 54.0 1.8 55.0 1.5 56.0 16.7 57.0 95.1 58.0 10.7 59.0 3.0 60.0 2.5 72.0 1.5 74.0 19.4 75.0 100.0 76.0 3.3 77.0 1.6 101.0 1.8 104.0 3.0
parameter in D2O
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1H NMR 300 MHz C4 H9 N O3 0.047 g : 0.5 ml D2O allo-DL-threonine 
Parameter ppm Hz
D(A) 4.358 D(B) 3.848 D(C) 1.216 J(A,B) 3.9 J(A,C) 6.6 J(B,C) 0.
Hz ppm Int.1319.31 4.398 41 1315.39 4.385 46 1312.72 4.376 123 1308.81 4.363 130 1306.14 4.354 126 1302.22 4.341 131 1299.55 4.332 46 1295.64 4.319 45 1156.34 3.854 342 1152.45 3.841 325 368.10 1.227 1000 361.52 1.205 984
KBr disc
nujol mull
