17199-29-0

(S)-(+)-Mandelic acid(17199-29-0) IR1

Product Name(S)-(+)-Mandelic acid

CAS 17199-29-0

Molecular FormulaC8H8O3

Molecular Weight152.15

InChIInChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/s3

InChIKey IWYDHOAUDWTVEP-KPOCXSGKNA-N

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

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(S)-(+)-Mandelic acid(17199-29-0) IR1
Mass

MS-NW-2168          
L-(+)-alpha-hydroxyphenylacetic acid
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.0
      18.0       4.7
      27.0       4.1
      28.0       3.0
      29.0       5.4
      37.0       1.2
      38.0       2.0
      39.0       5.6
      44.0       4.1
      45.0       2.4
      50.0       7.0
      51.0      17.3
      52.0       4.3
      53.0       2.7
      62.0       1.4
      63.0       2.8
      74.0       1.7
      75.0       1.1
      76.0       1.2
      77.0      48.2
      78.0       8.5
      79.0      72.9
      80.0       4.9
      89.0       2.7
      90.0       4.9
      91.0       3.0
     105.0      17.6
     106.0       9.9
     107.0     100.0
     108.0       8.4
     118.0       1.1
     152.0       9.3

400 MHz in DMSO-d6

(S)-(+)-Mandelic acid(17199-29-0) IR1

¹H NMR	399.65 MHz
C₈ H₈ O₃	0.040 g : 0.5 ml DMSO-d₆
L-(+)-alpha-hydroxyphenylacetic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.424
      B             7.340
      C             7.285
      D             5.038

     Hz     ppm     Int.

   2971.28   7.435    607
   2964.01   7.417    896
   2955.04   7.395     31
   2954.61   7.393     31
   2941.36   7.360    422
   2934.31   7.343    861
   2926.83   7.324    521
   2916.79   7.299    373
   2911.87   7.287    170
   2909.74   7.281    399
   2902.47   7.263    124
   2013.54   5.039   1000

in DMSO-d6