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Calcium 2-oxoglutarate

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Name

Calcium 2-oxoglutarate

EINECS 275-843-2
CAS No. 71686-01-6 Density
PSA 69.67000 LogP -0.64930
Solubility Melting Point
Formula C5H4O5.Ca Boiling Point 345.6 °C at 760 mmHg
Molecular Weight 184.16 Flash Point 177 °C
Transport Information Appearance White to off Cwhite powder
Safety Risk Codes
Molecular Structure Molecular Structure of 71686-01-6 (Pentanedioic acid,2-oxo-, calcium salt (1:1)) Hazard Symbols
Synonyms

Calcium 2-oxopentanedioate;pentanedioic acid, 2-oxo-, calcium salt (1:1);

 

Calcium 2-oxoglutarate Specification

The Calcium 2-oxoglutarate with cas registry number of 71686-01-6,  has the systematic name of calcium 2-oxopentanedioate. And its IUPAC name is also calcium 2-oxopentanedioate. Besides this, it is also named pentanedioic acid, 2-oxo-, calcium salt (1:1).

Physical properties about this chemical are: (1)ACD/LogP: -1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.33; (4)ACD/LogD (pH 7.4): -6.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 91.67 Å2; (13)Enthalpy of Vaporization: 64.8 kJ/mol; (14)Vapour Pressure: 1.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=C([O-])C(=O)CCC([O-])=O;
(2)InChI: InChI=1/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+2/p-2;
(3)InChIKey: LADYPAWUSNPKJF-NUQVWONBAW;
(4)Std. InChI: InChI=1S/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+2/p-2;
(5)Std. InChIKey: LADYPAWUSNPKJF-UHFFFAOYSA-L

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