(S)-(+)-O-Acetyl-L-mandelic acid(7322-88-5) 1H NMR
Product Name(S)-(+)-O-Acetyl-L-mandelic acid
CAS7322-88-5
Molecular FormulaC10H10O4
Molecular Weight194.18
InChIInChI=1/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/t9-/s3
InChIKey OBCUSTCTKLTMBX-DJEYLCQNNA-N
SmilesC1(=CC=CC=C1)[C@@H](C(=O)O)OC(=O)C |&1:6,r|
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MassMS-IW-9717 (S)-(+)-o-acetylmandelic acid C10H10O4 (Mass of molecular ion: 194)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
15.0 2.4 27.0 1.0 28.0 1.8 29.0 1.1 39.0 2.8 42.0 1.1 43.0 100.0 44.0 2.7 45.0 2.4 50.0 2.4 51.0 7.4 52.0 1.6 62.0 1.1 63.0 2.8 77.0 17.2 78.0 2.9 79.0 24.7 80.0 1.7 89.0 3.7 90.0 5.0 91.0 2.7 105.0 16.0 106.0 10.7 107.0 89.0 108.0 18.6 109.0 1.3 118.0 1.2 134.0 33.7 135.0 5.5 149.0 13.0 150.0 4.0 152.0 10.2 166.0 2.2 176.0 7.8 194.0 3.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H10 O4 0.038 g : 0.5 ml CDCl3 (S)-(+)-O-acetylmandelic acid 
Assign. Shift(ppm)
A 7.475 B 7.39 C 5.928 D 2.181
Hz ppm Int.2992.76 7.489 75 2990.93 7.484 59 2988.91 7.479 102 2987.45 7.476 86 2985.43 7.471 106 2983.05 7.465 123 2959.97 7.407 39 2957.96 7.402 76 2956.12 7.397 228 2954.84 7.394 121 2953.74 7.391 136 2952.64 7.389 229 2951.73 7.386 129 2951.18 7.385 129 2949.53 7.381 225 2948.25 7.378 66 2369.26 5.929 277 871.87 2.182 1000
in CDCl3
KBr disc
