Mandelic acid(611-71-2) IR1
Product NameMandelic acid
CAS611-71-2
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/s3
InChIKey IWYDHOAUDWTVEP-KPOCXSGKNA-N
Smiles[C@H](C1C=CC=CC=1)(O)C(=O)O |&1:0,r|
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MassMS-NW-2195 D-(-)-alpha-hydroxyphenylacetic acid C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.2 18.0 5.8 27.0 3.9 28.0 1.8 29.0 5.3 38.0 1.6 39.0 5.0 44.0 2.1 45.0 2.4 50.0 5.5 51.0 15.0 52.0 3.9 53.0 2.9 62.0 1.1 63.0 2.7 74.0 1.5 75.0 1.0 77.0 42.6 78.0 7.2 79.0 72.6 80.0 4.8 89.0 2.5 90.0 4.6 91.0 1.5 105.0 9.0 106.0 4.8 107.0 100.0 108.0 8.7 152.0 11.7 153.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H8 O3 0.040 g : 0.5 ml DMSO-d6 D-(-)-alpha-hydroxyphenylacetic acid 
Assign. Shift(ppm)
A 12.6 B 7.425 C 7.342 D 7.286 E 5.9 F 5.038
Hz ppm Int.2973.20 7.440 430 2971.70 7.436 591 2969.57 7.431 192 2964.44 7.418 832 2963.80 7.416 739 2942.86 7.364 286 2941.57 7.361 485 2939.65 7.356 176 2934.52 7.343 989 2932.81 7.339 432 2928.33 7.328 275 2927.04 7.325 533 2924.91 7.319 100 2918.28 7.303 228 2917.00 7.299 427 2915.51 7.296 245 2912.30 7.288 150 2909.74 7.281 451 2906.96 7.274 102 2903.97 7.267 85 2902.47 7.263 135 2901.19 7.260 73 2013.54 5.039 1000
KBr disc
nujol mull
4880 A,200 M,powder
