Diacetone-D-glucose(582-52-5) IR1
Product NameDiacetone-D-glucose
CAS582-52-5
Molecular FormulaC12H20O6
Molecular Weight260.28
InChIInChI=1/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/s3
InChIKey KEJGAYKWRDILTF-GUCIZMNBNA-N
SmilesO[C@H]1[C@@]([H])([C@]2([H])OC(C)(C)OC2)O[C@]2([H])OC(C)(C)O[C@]12[H] |&1:1,2,4,13,20,r|
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MassMS-NW-9494 1,2:5,6-di-O-isopropylidene-D-glucofranose C12H20O6 (Mass of molecular ion: 260)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 2.8 17.0 1.2 18.0 6.0 19.0 1.2 27.0 2.6 28.0 2.2 29.0 4.5 31.0 5.7 39.0 2.6 41.0 8.9 42.0 4.3 43.0 73.1 44.0 2.6 45.0 1.8 53.0 1.0 55.0 13.0 56.0 1.0 57.0 6.3 58.0 2.5 59.0 59.1 60.0 4.4 61.0 4.1 68.0 1.7 69.0 10.0 70.0 2.0 71.0 6.1 72.0 11.3 73.0 14.7 81.0 3.9 83.0 4.4 85.0 20.3 86.0 4.8 87.0 1.0 97.0 3.3 98.0 2.4 99.0 6.3 100.0 6.7 101.0 100.0 102.0 5.8 103.0 1.9 109.0 4.2 113.0 7.8 114.0 3.3 115.0 5.6 125.0 1.3 126.0 1.3 127.0 30.2 128.0 2.2 129.0 7.8 131.0 8.9 142.0 1.5 143.0 1.7 144.0 1.3 145.0 4.3 159.0 5.8 167.0 1.2 185.0 1.2 187.0 27.3 188.0 2.6 245.0 62.5 246.0 7.8 247.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H20 O6 0.045 g : 0.5 ml CDCl3 1,2:5,6-di-O-isopropylidene-D-glucofranose 
Assign. Shift(ppm)
A 5.942 B 4.591 C 4.340 D 4.317 E *1 4.167 F 4.063 G *1 4.006 J 2.9 K *2 1.501 L *2 1.448 M *2 1.369 N *2 1.320
Hz ppm Int.2376.83 5.948 195 2373.17 5.939 194 1812.74 4.536 198 1809.08 4.527 190 1744.38 4.365 67 1738.28 4.350 89 1736.57 4.346 73 1732.91 4.337 79 1731.08 4.332 101 1730.47 4.330 101 1726.81 4.321 193 1724.24 4.315 208 1673.22 4.187 118 1666.99 4.172 106 1664.55 4.166 151 1658.33 4.150 122 1628.78 4.076 128 1626.10 4.069 122 1620.97 4.056 111 1618.29 4.050 105 1607.42 4.023 138 1602.17 4.009 131 1598.75 4.001 109 1593.51 3.988 98 600.34 1.503 892 578.86 1.449 886 547.36 1.370 1000 527.95 1.322 866
KBr disc
nujol mull
