Basic information
- Name:
Iron, bis(D-gluconato-kO1,kO2)-, hydrate (1:2)
- Superlist Name:
- Ferrous gluconate dihydrate
- CAS No.:
6047-12-7
- Molecular Structure:
- Formula:
- C12H22FeO14.2(H2O)
- Molecular Weight:
- 482.1702
- Deleted CAS:
- 12389-15-0
- Synonyms:
- Gluconicacid, iron(2+) salt, dihydrate (8CI);Iron, bis(D-gluconato-O1,O2)-, dihydrate;Iron, bis(D-gluconato-kO1,kO2)-, dihydrate (9CI);D-Gluconicacid, iron complex;Ferrous D-gluconate dihydrate;Ferrous gluconate dihydrate;
- Boiling Point:
- 673.6 °C at 760 mmHg
- Flash Point:
- 375.2 °C
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Specification
The Iron, bis(D-gluconato-kO1,kO2)-, hydrate (1:2), with CAS registry number 6047-12-7, has the systematic name of iron(2+) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate hydrate (1:2:2) (non-preferred name). And the chemical formula of this chemical is C12H22FeO14.2(H2O).
Physical properties of Iron, bis(D-gluconato-kO1,kO2)-, hydrate (1:2): (1)ACD/LogP: -3.18; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 7; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 83.45 Å2; (7)Flash Point: 375.2 °C; (8)Enthalpy of Vaporization: 113.2 kJ/mol; (9)Boiling Point: 673.6 °C at 760 mmHg; (10)Vapour Pressure: 4.95E-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Fe+2].[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O.O
(2)InChI: InChI=1/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
(3)InChIKey: OKGNXSFAYMSVNN-XOHHGACYBL
(4)Std. InChI: InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
(5)Std. InChIKey: OKGNXSFAYMSVNN-SYAJEJNSSA-L