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22502-03-0

Basic Information
CAS No.: 22502-03-0
Name: Butanoic acid, 3-oxo-,2-methoxyethyl ester
Article Data: 12
Cas Database
Molecular Structure:
Molecular Structure of 22502-03-0 (Butanoic acid, 3-oxo-,2-methoxyethyl ester)
Formula: C7H12O4
Molecular Weight: 160.17
Synonyms: Acetoaceticacid, 2-methoxyethyl ester (8CI);Ethanol, 2-methoxy-, acetoacetate (8CI);
EINECS: 245-043-8
Density: 1.06 g/cm3
Melting Point: N/A
Boiling Point: 228.8 °C at 760 mmHg
Flash Point: 103.3 °C
Solubility: N/A
Appearance: Clear light yellowish liquid
Hazard Symbols: IrritantXi, ToxicT
Risk Codes: 60-61-36/37/38
Safety: 53-26-45-24/25-37/39
Transport Information: N/A
PSA: 52.60000
LogP: 0.15510
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Specification

This chemical is called 2-Methoxyethyl acetoacetate, and its CAS registry number is 22502-03-0. With the molecular formula of C7H12O4, its product categories are API Intermediates; Diketene Esters; Diketene Derivatives. In addition, this chemical should be sealed in the cool and dry place, away from oxides. 

Other characteristics of the 2-Methoxyethyl acetoacetate can be summarised as followings: (1)ACD/LogP: -0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): -0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.7; (8)ACD/KOC (pH 7.4): 21.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 38.02 cm3; (15)Molar Volume: 151 cm3; (16)Polarizability: 15.07×10-24cm3; (17)Surface Tension: 32.3 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 103.3 °C; (20)Enthalpy of Vaporization: 46.54 kJ/mol; (21)Boiling Point: 228.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0721 mmHg at 25°C.

Production method of this chemical: The 2-Methoxyethyl acetoacetate could be obtained by the reactants of diketene and 2-methoxy-ethanol. This reaction needs the reagent of , and the solvent of Et3N.

Uses of this chemical: The 2-Methoxyethyl acetoacetate could react with p-Nitrobenzolsulfonylperoxid, and obtain the 2-Methoxyethyl 2-{[(p-nitrophenyl)sulfonyl]oxy}acetoacetate. This reaction needs the solvent of CH2Cl2. The yield is 67 %. In addition, this reaction should be taken at the temperature of 0 °C.

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.SMILES: O=C(OCCOC)CC(=O)C
2.InChI: InChI=1/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
3.InChIKey: PLHCSZRZWOWUBW-UHFFFAOYAY