(S)-(+)-CITRAMALIC ACID(6236-09-5) IR2

Product Name(S)-(+)-CITRAMALIC ACID

CAS 6236-09-5

Molecular FormulaC5H8O5

Molecular Weight148.11

InChIInChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1

InChIKey XFTRTWQBIOMVPK-YFKPBYRVSA-N

SmilesC(O)(=O)[C@](O)(C)CC(O)=O

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Mass

MS-IW-1757          
(S)-(+)-2-hydroxy-2-methylsuccinic acid
C5H8O5              (Mass of molecular ion:    148)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       4.7
      18.0       1.4
      27.0       2.7
      28.0       2.6
      29.0       3.8
      31.0       3.1
      36.0       1.3
      38.0       1.1
      39.0       5.9
      40.0       1.6
      41.0       6.9
      42.0       9.9
      43.0     100.0
      44.0       6.1
      45.0      10.3
      47.0       1.1
      57.0       1.8
      58.0      10.5
      60.0       8.9
      61.0       9.2
      68.0       1.8
      69.0       3.5
      71.0       2.1
      85.0      66.1
      86.0       8.4
      87.0       5.3
      89.0       1.1
     103.0      76.0
     104.0       4.5
     115.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₈ O₅	0.044 g : 0.5 ml DMSO-d₆
(S)-(+)-2-hydroxy-2-methylsuccinic acid

    Assign.     Shift(ppm)

      A            12.
      B             5.
      C     *1      2.691
      D     *1      2.51
      E             1.311

     Hz     ppm     Int.

   1084.66   2.715    175
   1069.06   2.675    245
   1009.44   2.526    279
    993.84   2.487    185
    524.17   1.312   1000
    513.70   1.286     22
    513.27   1.285     22

in DMSO-d6

KBr disc

nujol mull

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