Calcium bis(2-hydroxy-4-(methylthio)butyrate)(4857-44-7) IR1
Product NameCalcium bis(2-hydroxy-4-(methylthio)butyrate)
CAS4857-44-7
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
400 MHz in D2O
-
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
KBr disc
nujol mull
