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| CAS No.: | 3483-11-2 |
|---|---|
| Name: | Lithium acetoacetate |
| Molecular Structure: | |
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|
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| Formula: | C4H5LiO3 |
| Molecular Weight: | 108.023 |
| Synonyms: | Acetoaceticacid, lithium salt (8CI);Butanoic acid, 3-oxo-, lithium salt (9CI);Lithiumacetoacetate;Butanoic acid, 3-oxo-, lithium salt;butanoic acid, 3-oxo-, lithium salt (1:1);Lithium 3-oxobutanoate;3-Oxobutanoic acid lithium salt;Acetoacetic acid, lithium salt;Lithium Acetoacetate; |
| Density: | 1.182g/cm3 |
| Boiling Point: | 237.7 °C at 760 mmHg |
| Flash Point: | 111.8 °C |
| Solubility: | very faint turbidity |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 57.20000 |
| LogP: | -1.28460 |
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Specification
The Lithium acetoacetate, with the CAS registry number 3483-11-2, has the systematic name and IUPAC name of lithium 3-oxobutanoate. It belongs to the following product categories: Li (Lithium) Compounds; Classes of Metal Compounds; Typical Metal Compounds. And the molecular formula of the chemical is C4H5LiO3. What's more, it should be stored at -20°C.
The characteristics of Lithium acetoacetate are as followings: (1)ACD/LogP: -0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.47; (4)ACD/LogD (pH 7.4): -4.02; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.37 Å2; (13)Flash Point: 111.8 °C; (14)Enthalpy of Vaporization: 52.27 kJ/mol; (15)Boiling Point: 237.7 °C at 760 mmHg; (16)Vapour Pressure: 0.015 mmHg at 25°C.
Uses of Lithium acetoacetate: It can react with 3-bromo-propene to produce 3-hydroxy-3-methyl-hex-5-enoic acid. This reaction will need reagent bismuth trichloride and zinc, and the menstruum tetrahydrofuran. The reaction time is 16 hours with temperature of 20°C, and the yield is about 55%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Li+].[O-]C(=O)CC(=O)C
(2)InChI: InChI=1/C4H6O3.Li/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
(3)InChIKey: UTLRZTUJSMCBHB-REWHXWOFAC