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| CAS No.: | 62959-43-7 |
|---|---|
| Name: | MAGNESIUM DIPROPYLACETATE HYDRATE |
| Molecular Structure: | |
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| Formula: | C8H16O2.1/2Mg |
| Molecular Weight: | 312.733 |
| Synonyms: | Pentanoicacid, 2-propyl-, magnesium salt (9CI);Dipromal;Magnesium dipropylacetate;Magnesium 2-propylvalerate;Pentanoic acid, 2-propyl-, magnesium salt (2:1); |
| EINECS: | 263-770-9 |
| Boiling Point: | 220 °C at 760 mmHg |
| Flash Point: | 116.6 °C |
| Appearance: | White powder |
| PSA: | 52.60000 |
| LogP: | 4.42060 |
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Standards and Recommendations
DOT Classification: 4.2; Label: Spontaneously Combustible
Specification
The CAS registry number of Magnesium valproate is 62959-43-7. Its EINECS registry number is 263-770-9. The IUPAC name is magnesium 2-propylpentanoate. In addition, the molecular formula is C8H16O2.1/2Mg and the molecular weight is 310.71. It is also called pentanoic acid, 2-propyl-, magnesium salt (2:1). What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about Magnesium valproate are: (1)ACD/LogP: 2.72; (2)ACD/LogD (pH 5.5): 1.95; (3)ACD/LogD (pH 7.4): 0.16; (4)ACD/BCF (pH 5.5): 11.78; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 123.33; (7)ACD/KOC (pH 7.4): 2; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 37.3 Å2; (12)Flash Point: 116.6 °C; (13)Enthalpy of Vaporization: 50.29 kJ/mol; (14)Boiling Point: 220 °C at 760 mmHg; (15)Vapour Pressure: 0.0435 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Mg+2].[O-]C(=O)C(CCC)CCC.[O-]C(=O)C(CCC)CCC
(2)InChI: InChI=1/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
(3)InChIKey: LKLLHOIUJVEAGU-NUQVWONBAH
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 966mg/kg (966mg/kg) | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 9, Pg. 37, 1988. |