5,6-O-Isopropylidene-L-gulonic acid-1,4-lactone(94697-68-4) MS
Product Name5,6-O-Isopropylidene-L-gulonic acid-1,4-lactone
CAS94697-68-4
Molecular FormulaC9H14O6
Molecular Weight218.2
InChIInChI=1/C9H14O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4-7,10-11H,3H2,1-2H3/t4-,5+,6-,7+/s3
InChIKey JNTPPVKRHGNFKM-ONTCYOCHNA-N
Smiles[C@@H]1(OC(C)(C)OC1)[C@H]1OC(=O)[C@@H](O)[C@H]1O |&1:0,7,11,13,r|
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MassMS-IW-9558 5,6-O-isopropylidene-L-gulonic acid gamma-lactone C9H14O6 (Mass of molecular ion: 218)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 6.6 18.0 3.8 19.0 2.3 27.0 4.9 28.0 4.5 29.0 8.8 30.0 2.1 31.0 8.0 39.0 5.3 40.0 1.4 41.0 11.9 42.0 10.4 43.0 100.0 44.0 7.0 45.0 3.2 53.0 1.1 55.0 14.9 56.0 1.9 57.0 13.9 58.0 8.4 59.0 26.9 60.0 6.5 61.0 11.7 68.0 2.3 69.0 13.6 70.0 2.2 71.0 5.4 72.0 11.0 73.0 13.3 74.0 1.2 83.0 4.3 85.0 10.4 86.0 3.9 87.0 2.2 97.0 9.4 98.0 1.3 99.0 3.0 101.0 58.9 102.0 3.6 103.0 1.1 113.0 2.2 115.0 15.0 116.0 2.0 125.0 39.8 126.0 2.9 143.0 1.0 144.0 1.0 160.0 8.8 161.0 1.5 175.0 5.0 203.0 60.8 204.0 5.5 205.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H14 O6 0.042 g : 0.5 ml DMSO-d6 5,6-O-isopropylidene-L-gulonic acid gamma-lactone 
Assign. Shift(ppm)
A 5.91 B 5.47 C 4.430 D 4.29 E 4.26 F 4.215 G *1 4.074 J *1 3.765 K *2 1.350 L *2 1.291 ASSIGNED BY H-H COSY.
Hz ppm Int.2363.89 5.915 343 2356.45 5.897 346 2187.26 5.473 210 2186.65 5.472 219 2182.98 5.463 221 1776.73 4.446 156 1772.09 4.435 163 1769.29 4.428 145 1764.65 4.416 159 1722.53 4.311 54 1720.09 4.304 55 1714.11 4.290 152 1711.55 4.283 195 1710.94 4.282 197 1704.59 4.266 208 1702.15 4.260 35 1698.24 4.250 101 1696.04 4.244 82 1689.70 4.228 131 1686.77 4.221 98 1685.18 4.217 145 1682.37 4.210 122 1680.66 4.206 87 1677.86 4.199 66 1635.38 4.093 135 1628.91 4.076 130 1626.59 4.071 129 1620.36 4.055 102 1511.47 3.782 146 1505.13 3.767 143 1502.81 3.761 114 1496.70 3.746 104 539.67 1.351 1000 516.11 1.292 984
in DMSO-d6
KBr disc
nujol mull
