(S)-(+)-O-Acetyl-L-mandelic acid(7322-88-5) ¹³C NMR

Product Name(S)-(+)-O-Acetyl-L-mandelic acid

CAS 7322-88-5

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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¹HNMR

¹³CNMR

IR1

Mass

MS-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

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