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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
1HNMR
13CNMR
IR1
IR2
parameter in D2O
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
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