Benzenepropanoic acid, a-oxo-, calcium salt (2:1)

The IUPAC name of Benzenepropanoic acid, a-oxo-, calcium salt (2:1) is Calcium 2-oxo-3-phenylpropanoate. With the CAS registry number 51828-93-4, it is also named as Calcium bis(3-phenylpyruvate). The product is white or off-white crystalline powder. In addition, its molecular formula is C₁₈H₁₄CaO₆ and molecular weight is 366.38.

The other characteristics of Benzenepropanoic acid, a-oxo-, calcium salt (2:1) can be summarized as: (1)EINECS: 257-455-5; (2)ACD/LogP: 0.54; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -2.3; (5)ACD/LogD (pH 7.4): -3.18; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 3; (11)H bond donors: 1; (12)Freely Rotating Bonds: 3; (13)Polar Surface Area: 54.37 Å²; (14)Density: 1.257 g/cm³; (15)Flash Point: 148.9 °C; (16)Enthalpy of Vaporization: 56.92 kJ/mol; (17)Boiling Point: 299.1 °C at 760 mmHg; (18)Vapour Pressure: 0.000546 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Ca+2].O=C(C([O-])=O)Cc1ccccc1.[O-]C(=O)C(=O)Cc1ccccc1
(2)InChI:InChI=1/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2
(3)InChIKey:BKMMOJVSLBZNTK-NUQVWONBAP
(4)Std. InChI:InChI=1S/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2
(5)Std. InChIKey:BKMMOJVSLBZNTK-UHFFFAOYSA-L