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2H-Pyran-2,4(3H)-dione,3-acetyl-6-methyl-, ion(1-), sodium, monohydrate (9CI)

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Name

2H-Pyran-2,4(3H)-dione,3-acetyl-6-methyl-, ion(1-), sodium, monohydrate (9CI)

EINECS N/A
CAS No. 64039-28-7 Density N/A
PSA 79.57000 LogP 1.23030
Solubility almost transparency Melting Point N/A
Formula C8H9NaO5 Boiling Point 352.8 °C at 760 mmHg
Molecular Weight 208.1438 Flash Point 149.1 °C
Transport Information N/A Appearance white to off-white powder
Safety Risk Codes 22
Molecular Structure Molecular Structure of 64039-28-7 (SODIUM DEHYDROACETATE MONOHYDRATE) Hazard Symbols Xn
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;

 

2H-Pyran-2,4(3H)-dione,3-acetyl-6-methyl-, ion(1-), sodium, monohydrate (9CI) Specification

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.

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