4857-44-7

Calcium bis(2-hydroxy-4-(methylthio)butyrate)(4857-44-7) IR2

Product NameCalcium bis(2-hydroxy-4-(methylthio)butyrate)

CAS 4857-44-7

Molecular FormulaC5H12CaO3S

Molecular Weight192.29

InChIInChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2

InChIKey ABRVDWASZFDIEH-UHFFFAOYSA-L

SmilesC(=O)(O[Ca]OC(=O)C(O)CCSC)C(O)CCSC

Request For Quotation

400 MHz in D2O

Calcium bis(2-hydroxy-4-(methylthio)butyrate)(4857-44-7) IR2

¹H NMR	399.65 MHz
C₁₀ H₁₈ Ca O₆ S₂	saturated in D₂O
2-hydroxy-4-(methylthio)butyric acid calcium salt

    Assign.     Shift(ppm)

      A             4.205
      B             2.61
      C             2.123
      D     *1      2.026
      E     *1      1.940
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

   1686.28   4.220     62
   1682.25   4.210     67
   1678.96   4.202     72
   1674.93   4.191     64
   1055.91   2.643     45
   1049.07   2.625     48
   1046.63   2.619     60
   1042.60   2.609     49
   1039.67   2.602     58
   1037.35   2.596     61
   1033.33   2.586     51
   1027.95   2.573     56
    848.75   2.124   1000
    816.65   2.044     32
    809.69   2.026     33
    807.13   2.020     33
    805.79   2.017     30
    780.76   1.954     33
    778.81   1.949     40
    771.61   1.931     34

in D2O