Tri-O-acetyl-D-glucal(2873-29-2) IR2
Product NameTri-O-acetyl-D-glucal
CAS2873-29-2
Molecular FormulaC12H16O7
Molecular Weight272.25
InChIInChI=1/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/s3
InChIKey LLPWGHLVUPBSLP-FHMMHVPQNA-N
Smiles[C@@H]1(OC(=O)C)[C@@H](COC(=O)C)OC=C[C@H]1OC(=O)C |&1:0,5,14,r|
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MassMS-IW-9102 tri-O-acetyl-D-glucal C12H16O7 (Mass of molecular ion: 272)
Source Temperature: 120 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 3.9 27.0 1.8 28.0 1.3 29.0 1.7 39.0 2.0 41.0 1.4 42.0 2.0 43.0 100.0 44.0 2.5 45.0 2.6 53.0 1.2 55.0 2.5 56.0 1.1 57.0 1.4 60.0 1.9 61.0 2.0 69.0 1.4 71.0 1.6 73.0 6.1 81.0 5.2 82.0 1.7 83.0 2.1 84.0 1.0 86.0 10.9 97.0 81.3 98.0 5.0 99.0 1.7 109.0 1.5 110.0 26.7 111.0 10.8 112.0 1.0 115.0 6.4 116.0 1.7 127.0 1.0 128.0 10.9 129.0 1.0 139.0 22.1 140.0 1.8 145.0 1.3 152.0 9.5 153.0 4.6 170.0 4.8 213.0 3.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H16 O7 0.041 g : 0.5 ml CDCl3 tri-O-acetyl-D-glucal 
Assign. Shift(ppm)
A 6.477 B 5.347 C 5.231 D 4.855 E *1 4.408 F 4.264 G *1 4.206 J *2 2.101 K *2 2.084 L *2 2.053 ASSIGNED BY H-H COSY
Hz ppm Int.2592.53 6.488 74 2591.31 6.484 74 2586.43 6.472 75 2585.08 6.469 76 2141.97 5.360 33 2141.36 5.359 33 2140.75 5.357 31 2139.53 5.354 32 2138.79 5.352 36 2138.18 5.351 37 2137.21 5.348 51 2136.35 5.346 44 2135.74 5.345 43 2135.01 5.343 39 2133.79 5.340 40 2133.06 5.338 42 2132.45 5.336 41 2131.71 5.334 35 2096.92 5.247 77 2091.19 5.233 65 2089.36 5.228 81 2083.62 5.214 63 1945.07 4.867 82 1941.77 4.859 79 1938.96 4.852 80 1935.67 4.844 78 1771.48 4.433 55 1765.75 4.419 65 1759.40 4.403 71 1753.78 4.389 82 1709.47 4.278 32 1709.11 4.277 32 1704.10 4.264 44 1701.78 4.259 34 1696.04 4.244 32 1687.62 4.223 94 1684.57 4.216 64 1675.66 4.193 65 1672.61 4.186 53 842.90 2.110 43 839.84 2.102 925 833.01 2.085 1000 820.43 2.053 987
in CDCl3
KBr disc
nujol mull
