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CAS No.: | 19856-23-6 |
---|---|
Name: | sodium 4-oxovalerate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H8NaO3 |
Molecular Weight: | 138.099 |
Synonyms: | Levulinicacid, sodium salt (8CI);Pentanoic acid, 4-oxo-, sodium salt (9CI);4-Oxopentanoic acid sodium salt;Sodium levulinate;Sodium 4-oxopentanoate; |
EINECS: | 243-378-4 |
Density: | 1.129g/cm3 |
Boiling Point: | 242.9 °C at 760 mmHg |
Flash Point: | 115 °C |
Solubility: | 797.2g/L at 20℃ |
PSA: | 57.20000 |
LogP: | -0.89450 |
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The Pentanoic acid, 4-oxo-,sodium salt (1:1), with the CAS registry number 19856-23-6, is also known as 4-Oxopentanoic acid sodium salt. This chemical's molecular formula is C5H8NaO3 and molecular weight is 138.10. What's more, its systematic name is Sodium 4-oxopentanoate and its EINECS number is 243-378-4.
Physical properties of Pentanoic acid, 4-oxo-,sodium salt (1:1) are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -3.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.37 Å2; (13)Flash Point: 115 °C; (14)Enthalpy of Vaporization: 52.85 kJ/mol; (15)Boiling Point: 242.9 °C at 760 mmHg; (16)Vapour Pressure: 0.0109 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CCC(=O)[O-].[Na+]
(2)InChI: InChI=1S/C5H8O3.Na/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
(3)InChIKey: RDKYCKDVIYTSAJ-UHFFFAOYSA-M