DL-Mandelic acid (90-64-2) MS

Product NameDL-Mandelic acid

CAS 90-64-2

Molecular FormulaC8H8O3

Molecular Weight152.15

InChIInChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

InChIKey IWYDHOAUDWTVEP-UHFFFAOYSA-N

SmilesC(C1C=CC=CC=1)(O)C(=O)O

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DL-Mandelic acid (90-64-2) MS
Mass

MS-NW-0328          
mandelic acid
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      27.0       2.1
      29.0       2.7
      38.0       1.2
      39.0       3.5
      45.0       1.4
      50.0       4.3
      51.0      11.1
      52.0       2.5
      53.0       1.9
      62.0       1.0
      63.0       1.9
      74.0       1.2
      77.0      31.3
      78.0       5.0
      79.0      49.4
      80.0       3.4
      89.0       1.7
      90.0       3.2
     105.0       4.9
     106.0       1.3
     107.0     100.0
     108.0       8.4
     152.0      14.4
     153.0       1.3

90 MHz in DMSO-d6

DL-Mandelic acid (90-64-2) MS

¹H NMR	89.56 MHz
C₈ H₈ O₃	0.045 g : 0.5 ml DMSO-d₆
mandelic acid

    Assign.     Shift(ppm)

      A          7.47 to 7.26
      B             6.
      C             5.042
     
     BASE LINE INCLUDES OH AND COOH SIGNALS.

     Hz     ppm     Int.

    672.66   7.511     75
    670.80   7.490    110
    668.95   7.470    182
    667.87   7.458    248
    666.99   7.448    236
    664.06   7.415    467
    662.21   7.395    987
    660.16   7.372    598
    658.98   7.358   1000
    658.30   7.351    755
    656.84   7.335    421
    655.47   7.319    296
    654.39   7.307    430
    653.42   7.296    417
    650.98   7.269    381
    649.61   7.254    100
    648.54   7.242     68
    648.14   7.237     67
    451.76   5.045    884
    449.12   5.015     47

in DMSO-d6