DL-4-HYDROXYMANDELIC ACID MONOHYDRATE(7198-10-9) MS
Product NameDL-4-HYDROXYMANDELIC ACID MONOHYDRATE
CAS7198-10-9
Molecular FormulaC8H10O5
Molecular Weight186.16
InChIInChI=1S/C8H8O4.H2O/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7,9-10H,(H,11,12);1H2
InChIKey ATPBHLAWGXOMOR-UHFFFAOYSA-N
SmilesC(O)(=O)C(C1=CC=C(O)C=C1)O.[H]O[H]
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MassMS-NW-9610 DL-4-hydroxymandelic acid C8H8O4 (H2O) (Mass of molecular ion: 168)
Source Temperature: 210 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 13.3 18.0 52.8 27.0 1.0 28.0 1.7 29.0 1.3 38.0 1.2 39.0 5.8 41.0 2.5 44.0 3.3 50.0 1.5 51.0 3.7 53.0 1.3 55.0 1.3 63.0 1.3 65.0 6.5 66.0 2.8 67.0 2.2 77.0 31.4 78.0 3.0 93.0 4.8 94.0 2.2 95.0 28.2 96.0 2.1 105.0 1.0 106.0 1.5 107.0 9.0 121.0 9.8 122.0 6.8 123.0 100.0 124.0 8.1 150.0 2.2 152.0 3.5 168.0 17.9 169.0 1.7
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H8 O4 0.040 g : 0.5 ml DMSO-d6 DL-4-hydroxymandelic acid 
Assign. Shift(ppm)
A 7.203 B 6.729 C 4.903
Hz ppm Int.2885.97 7.222 106 2883.22 7.215 801 2881.76 7.211 339 2876.63 7.198 297 2874.80 7.194 890 2869.12 7.180 41 2696.76 6.748 127 2693.83 6.741 1000 2691.81 6.736 377 2687.24 6.724 310 2685.22 6.719 982 2682.47 6.713 141 2679.54 6.705 42 1959.52 4.904 975
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1H NMR 89.56 MHz C8 H8 O4 0.037 g : 0.5 ml DMSO-d6 DL-4-hydroxymandelic acid Assign. Shift(ppm)
A 7.20 B 6.73 C 4.902
Hz ppm Int.649.58 7.254 567 647.62 7.232 203 642.83 7.178 243 641.13 7.159 855 606.35 6.771 1000 604.21 6.747 276 599.77 6.697 228 597.63 6.673 665 438.95 4.902 823
KBr disc
nujol mull
