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CAS No.: | 64039-28-7 |
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Name: | SODIUM DEHYDROACETATE MONOHYDRATE |
Molecular Structure: | |
Formula: | C8H9NaO5 |
Molecular Weight: | 208.1438 |
Synonyms: | 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, sodium salt, monohydrate;3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, sodium salt, monohydrate; |
Boiling Point: | 352.8 °C at 760 mmHg |
Flash Point: | 149.1 °C |
Solubility: | almost transparency |
Appearance: | white to off-white powder |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 79.57000 |
LogP: | 1.23030 |
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The 2H-Pyran-2,4(3H)-dione,3-acetyl-6-methyl-, ion(1-), sodium, monohydrate (9CI), with the CAS registry number 64039-28-7, is also known as 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, sodium salt, monohydrate. It belongs to the product categories of Dehydroacetic acid and derivatives; Diketene Derivatives. This chemical's molecular formula is C8H9NaO5 and molecular weight is 208.14. Its IUPAC name is called sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione hydrate. This chemical's classification codes are Agricultural Chemical; Fungicide, bactericide, wood preservative; Germicide, bactericide, disinfectant. What's more, it is white to off-white powder which can be used in the food industry as preservative for fruits, vegetables, fruit juice, honey, beer, milk, protein and fat products.
Physical properties of 2H-Pyran-2,4(3H)-dione,3-acetyl-6-methyl-, ion(1-), sodium, monohydrate (9CI): (1)ACD/LogP: -1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.23; (4)ACD/LogD (pH 7.4): -4; (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: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Flash Point: 149.1 °C; (13)Enthalpy of Vaporization: 69.2 kJ/mol; (14)Boiling Point: 352.8 °C at 760 mmHg; (15)Vapour Pressure: 2.18E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=O)[C-](C(=O)O1)C(=O)C.O.[Na+]
(2)InChI: InChI=1S/C8H7O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3H,1-2H3;;1H2/q-1;+1;
(3)InChIKey: AFIQQQWSAQPUQO-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 706mg/kg (706mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 99, Pg. 57, 1950. |