Erythorbic Acid(89-65-6) MS
Product NameErythorbic Acid
CAS89-65-6
Molecular FormulaC6H8O6
Molecular Weight176.12
InChIInChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/s3
InChIKey CIWBSHSKHKDKBQ-LGPVRIBWNA-N
Smiles[C@@H]([C@@]1([H])OC(=O)C(O)=C1O)(O)CO |&1:0,1,r|
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MassMS-NW-6170 D-erythro-2-hexenoic acid gamma-lactone C6H8O6 (Mass of molecular ion: 176)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
14.0 2.4 15.0 12.3 16.0 1.1 17.0 3.4 18.0 14.8 19.0 5.6 26.0 3.3 27.0 7.1 28.0 8.9 29.0 27.6 30.0 6.7 31.0 21.2 32.0 1.6 37.0 1.0 38.0 1.4 39.0 5.4 40.0 2.2 41.0 3.9 42.0 11.9 43.0 40.9 44.0 17.1 45.0 7.4 46.0 1.4 47.0 1.1 53.0 2.9 54.0 5.7 55.0 10.3 56.0 5.7 57.0 5.7 58.0 9.0 59.0 10.0 60.0 4.3 61.0 24.8 68.0 3.5 69.0 6.8 70.0 14.7 71.0 15.2 72.0 5.3 73.0 5.8 74.0 2.6 76.0 3.6 83.0 1.2 84.0 4.8 85.0 13.4 86.0 1.3 87.0 8.3 88.0 4.1 89.0 1.9 91.0 3.5 98.0 1.5 99.0 1.6 100.0 7.9 101.0 5.9 102.0 2.2 112.0 1.7 113.0 1.1 115.0 2.1 116.0 100.0 117.0 5.1 118.0 1.6 119.0 13.0 127.0 1.2 128.0 1.0 145.0 2.1 146.0 1.2 176.0 12.9 177.0 1.1
400 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 399.65 MHz C6 H8 O6 0.039 g : 0.5 ml DMSO-d6 D-erythro-2-hexenoic acid gamma-lactone 
Assign. Shift(ppm)
A *1 11.0 B *1 8.37 C *1 5.23 to 5.08 D 4.746 E 3.849 F *2 3.494 G *2 3.445 J(D,E)=2.4HZ J(E,F)=5.3HZ J(E,G)=6.2HZ J(F,G)=-11.0HZ 90MHZ : HSP-05-580
Hz ppm Int.3345.72 8.372 120 2089.20 5.228 56 1897.97 4.750 1000 1895.59 4.744 978 1545.56 3.868 122 1543.18 3.862 134 1539.70 3.853 249 1537.50 3.848 238 1534.02 3.839 148 1531.82 3.833 132 1406.72 3.520 169 1401.41 3.507 170 1395.73 3.493 423 1390.42 3.480 383 1383.82 3.463 434 1377.60 3.448 427 1372.83 3.436 225 1370.63 3.430 84 1369.54 3.427 85 1366.61 3.420 233 1364.22 3.414 115 1356.90 3.396 170 1355.07 3.391 174 1354.15 3.389 174 1353.78 3.388 173 1338.58 3.350 48 1337.30 3.347 43 1336.75 3.345 41 1334.73 3.340 35 1334.18 3.339 34
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1H NMR 89.56 MHz C6 H8 O6 0.038 g : 0.5 ml D2O D-erythro-2-hexenoic acid gamma-lactone Assign. Shift(ppm)
A 4.91 C 4.14 D 3.72 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.441.75 4.933 297 440.44 4.918 395 438.75 4.899 336 437.44 4.885 365 378.69 4.229 128 378.56 4.227 128 375.50 4.193 118 373.88 4.175 167 372.63 4.161 197 370.75 4.140 168 369.38 4.125 218 367.69 4.106 230 364.75 4.073 211 335.06 3.742 1000 329.81 3.683 627
in D2O
in DMSO-d6
KBr disc
nujol mull
