METHYL DL-MANDELATE(771-90-4) 13C NMR
Product NameMETHYL DL-MANDELATE
CAS771-90-4
Molecular FormulaC9H10O3
Molecular Weight166.17
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKey ITATYELQCJRCCK-UHFFFAOYSA-N
SmilesC(OC)(=O)C(C1=CC=CC=C1)O
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MassMS-NW-8877 methyl alpha-hydroxyphenylacetate C9H10O3 (Mass of molecular ion: 166)
Source Temperature: 280 °C Sample Temperature: 140 °C Reservoir, 75 eV
15.0 1.8 27.0 1.3 29.0 1.9 39.0 2.1 50.0 2.3 51.0 7.6 52.0 2.0 53.0 1.4 63.0 1.4 77.0 26.8 78.0 4.4 79.0 48.3 80.0 3.2 89.0 1.1 90.0 1.0 105.0 7.2 106.0 2.3 107.0 100.0 108.0 7.8 166.0 7.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H10 O3 0.038 g : 0.5 ml CDCl3 methyl alpha-hydroxyphenylacetate 
Assign. Shift(ppm)
A 7.40 B 7.36 C 7.32 D 5.175 E 3.733
Hz ppm Int.2964.60 7.418 87 2962.77 7.414 103 2960.94 7.409 49 2957.64 7.401 103 2956.42 7.398 160 2954.96 7.394 164 2952.51 7.388 32 2948.00 7.377 70 2945.56 7.371 81 2943.97 7.367 49 2941.77 7.361 49 2939.45 7.356 199 2937.87 7.352 89 2936.77 7.349 47 2933.59 7.341 87 2932.25 7.338 176 2930.54 7.333 156 2928.71 7.329 75 2927.25 7.325 42 2923.83 7.316 66 2068.12 5.175 236 1491.82 3.733 1000 0.00 0.001 272
in CDCl3
KBr disc
nujol mull
