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CAS No.: | 603-69-0 |
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Name: | Ethyl diacetoacetate |
Article Data: | 44 |
Molecular Structure: | |
Formula: | C8H12O4 |
Molecular Weight: | 172.181 |
Synonyms: | Acetoaceticacid, 2-acetyl-, ethyl ester (6CI,7CI,8CI);2-Acetyl-3-oxo-butyric acid ethylester;2-Acetyl-3-oxobutanoic acid ethyl ester;Ethyl 2-acetyl-3-oxobutyrate;Ethyl 2-acetylacetoacetate;Ethyl diacetoacetate;Ethyl diacetylacetate;NSC345;NSC 68058; |
EINECS: | 210-053-3 |
Density: | 1.085 g/cm3 |
Boiling Point: | 210 °C at 760 mmHg |
Flash Point: | 85 °C |
Solubility: | Not miscible in water. |
Appearance: | clear colorless to yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 60.44000 |
LogP: | 0.34370 |
This chemical is called Ethyl 2-acetylacetoacetate, and its CAS registry numbe is 603-69-0. With the molecular formula of C8H12O4, its molecular weight is 172.18. Additionally, its product categories are Pharmaceutical Intermediates; Acetics Acid and Esters; C8 to C9; Carbonyl Compounds.
Other characteristics of the Ethyl 2-acetylacetoacetate can be summarised as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 43.57; (6)ACD/BCF (pH 7.4): 11.48; (7)ACD/KOC (pH 5.5): 513.34; (8)ACD/KOC (pH 7.4): 135.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 40.9 cm3; (15)Molar Volume: 158.6 cm3; (16)Polarizability: 16.21×10-24cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.085 g/cm3; (19)Flash Point: 85 °C; (20)Enthalpy of Vaporization: 44.63 kJ/mol; (21)Boiling Point: 210 °C at 760 mmHg; (22)Vapour Pressure: 0.197 mmHg at 25°C.
Production method of this chemical: The Ethyl 2-acetylacetoacetate could be obtained by the reactants of acetoacetic acid ethyl ester and acetyl chloride. This reaction needs the reagent of magnesium, benzene.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.InChI: InChI=1/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
2.Smiles: C(C(=O)OCC)(C(=O)C)C(=O)C