Calcium alpha-ketovaline(51828-94-5) IR2
Product NameCalcium alpha-ketovaline
CAS51828-94-5
Molecular FormulaC5H10CaO3
Molecular Weight158.21
InChIInChI=1S/2C5H8O3.Ca/c2*1-3(2)4(6)5(7)8;/h2*3H,1-2H3,(H,7,8);/q;;+2/p-2
InChIKey IMZGMVJQWNJKCI-UHFFFAOYSA-L
SmilesC(=O)(C(C)C)C(=O)O[Ca]OC(=O)C(=O)C(C)C
parameter in D2O
-
1H NMR 300 MHz C10 H14 Ca O6 0.041 g : 0.5 ml D2O calcium 3-methyl-2-oxobutyrate 
Parameter ppm Hz
D(A) 3.063 D(B) 1.128 J(A,B) 7.0
Hz ppm Int.933.02 3.110 29 926.02 3.087 72 919.02 3.063 97 912.02 3.040 75 905.02 3.017 32 341.89 1.140 1000 334.89 1.116 974
in D2O
KBr disc
nujol mull
