51019-43-3

(-)-O-ACETYL-D-MANDELIC ACID(51019-43-3) ¹³C NMR

Product Name(-)-O-ACETYL-D-MANDELIC ACID

CAS 51019-43-3

Molecular FormulaC10H10O4

Molecular Weight194.19

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

Smiles[C@@H](C1C=CC=CC=1)(C(=O)O)OC(=O)C |&1:0,r|

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(-)-O-ACETYL-D-MANDELIC ACID(51019-43-3) <sup>13</sup>C NMR
Mass

MS-IW-9718          
(R)-(-)-o-acetylmandelic acid
C10H10O4            (Mass of molecular ion:    194)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       2.4
      18.0       1.4
      27.0       1.1
      28.0       1.8
      29.0       1.1
      39.0       3.0
      42.0       1.0
      43.0     100.0
      44.0       2.6
      45.0       2.3
      50.0       2.3
      51.0       7.5
      52.0       1.6
      62.0       1.1
      63.0       2.8
      77.0      17.1
      78.0       3.0
      79.0      24.5
      80.0       1.7
      89.0       3.7
      90.0       5.1
      91.0       3.0
     105.0      16.1
     106.0      10.4
     107.0      87.2
     108.0      18.2
     109.0       1.3
     118.0       1.1
     134.0      33.2
     135.0       5.3
     149.0      13.0
     150.0       4.0
     152.0      10.0
     166.0       2.2
     176.0       7.7
     194.0       3.4

400 MHz in CDCl3

(-)-O-ACETYL-D-MANDELIC ACID(51019-43-3) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₁₀ H₁₀ O₄	0.040 g : 0.5 ml CDCl₃
(R)-(-)-O-acetylmandelic acid

    Assign.     Shift(ppm)

      A            10.4
      B             7.47
      C             7.39
      D             5.928
      E             2.177

     Hz     ppm     Int.

   2992.25   7.488     81
   2990.42   7.483     65
   2988.59   7.479    111
   2987.06   7.475     91
   2985.08   7.470    114
   2982.64   7.464    128
   2980.04   7.457     27
   2978.52   7.453     21
   2958.68   7.404     40
   2956.70   7.399     80
   2954.86   7.394    236
   2952.58   7.388    145
   2951.35   7.385    231
   2948.30   7.378    226
   2947.08   7.375     71
   2944.34   7.368     24
   2369.08   5.928    277
    870.36   2.178   1000

in CDCl3