3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester

The 3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester, with the CAS registry number 81581-27-3, is also known as 1,3-Benzodioxole-5-propanoic acid, β-oxo-, ethyl ester. This chemical's molecular formula is C₁₂H₁₂O₅ and molecular weight is 236.22. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate.

Physical properties about 3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.9; (6)ACD/BCF (pH 7.4): 18.89; (7)ACD/KOC (pH 5.5): 285.3; (8)ACD/KOC (pH 7.4): 285.18; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 58.11 cm³; (15)Molar Volume: 185.1 cm³; (16)Surface Tension: 49.8 dyne/cm; (17)Density: 1.275 g/cm³; (18)Flash Point: 197.3 °C; (19)Enthalpy of Vaporization: 60.43 kJ/mol; (20)Boiling Point: 358.8 °C at 760 mmHg; (21)Vapour Pressure: 2.48E-05 mmHg at 25 °C.

Preparation of 3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester: this chemical can be prepared by 3,4-Methylendioxybenzoyl-acetessigsaeure-ethylester. This reaction needs reagent Sodium acetate and solvent aq. Ethanol at temperature of 50 °C. The reaction time is 45 min. The yield is 72 %.

Uses of 3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester: it is used to produce other chemicals. For example, it is used to produce 3-Amino-3-benzo[1,3]dioxol-5-yl-acrylic acid ethyl ester. The reaction occurs with reagent Ammonium acetate, solvent Ethanol and other condition of heating for 3 hours. The yield is 87 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CC(=O)c1ccc2OCOc2c1
(2) InChI: InChI=1/C12H12O5/c1-2-15-12(14)6-9(13)8-3-4-10-11(5-8)17-7-16-10/h3-5H,2,6-7H2,1H3
(3) InChIKey: UGSBCTHYWAADNY-UHFFFAOYAM