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Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester

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Name

Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester

EINECS N/A
CAS No. 4687-37-0 Density 1.136 g/cm3
PSA 61.83000 LogP 1.83970
Solubility N/A Melting Point 37-41 °C(lit.)
Formula C13H16O5 Boiling Point 350.9 °C at 760 mmHg
Molecular Weight 252.267 Flash Point 175.8 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 4687-37-0 (3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER) Hazard Symbols HarmfulXn
Synonyms

Ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate;

Article Data 32

Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester Specification

The Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester, with the CAS registry number 4687-37-0, is also known as Ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate. It belongs to the product categories of C12 to C63; Carbonyl Compounds; Esters. This chemical's molecular formula is C13H16O5 and molecular weight is 252.2631. What's more, it should be stored in condition of cold , dry and inclosed. 

Physical properties about Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester are: (1)ACD/LogP: 2.03; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.45; (6)ACD/BCF (pH 7.4): 20.44; (7)ACD/KOC (pH 5.5): 301.86; (8)ACD/KOC (pH 7.4): 301.73; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 65.31 cm3; (15)Molar Volume: 221.9 cm3; (16)Polarizability: 25.89×10-24 cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 175.8 °C; (20)Enthalpy of Vaporization: 59.55 kJ/mol; (21)Boiling Point: 350.9 °C at 760 mmHg; (22)Vapour Pressure: 4.27E-05 mmHg at 25 °C; (23) Melting Point: 37-41 °C(lit.); (24)Fp: >230 °F.

Preparation of Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester: this chemical can be prepared by 3-oxo-2-Veratroyl-butyric acid ethyl ester. This reaction needs reagent NaOAc and solvent Ethanol. The reaction time is 7 hours. The yield is 92%.

Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester can be prepared by 3-oxo-2-Veratroyl-butyric acid ethyl ester.

Use of Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester: it can react with Indole-2,3-dione to give 2-(3,4-Dimethoxyphenyl)quinoline-3,4-dicarboxylic acid. The reaction occurs with reagent 30percent aq.KOH . The reaction time is 75 hours. The yield is 71%.

Benzenepropanoicacid, 3,4-dimethoxy-b-oxo-, ethyl ester can react with Indole-2,3-dione to give 2-(3,4-Dimethoxyphenyl)quinoline-3,4-dicarboxylic acid.

When you are dealing with this chemical, you should be very careful. This chemical is harmful if swallowed. And it may cause damage to health Therefore, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CC(=O)c1cc(OC)c(OC)cc1
(2) InChI: InChI=1/C13H16O5/c1-4-18-13(15)8-10(14)9-5-6-11(16-2)12(7-9)17-3/h5-7H,4,8H2,1-3H3
(3) InChIKey: BHSYONGONOKNAI-UHFFFAOYAK

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