CAS No.4687-37-0,3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4687-37-0
Name:	3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
Article Data:	32

Formula:	C₁₃H₁₆O₅
Molecular Weight:	252.267
Synonyms:	Ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate;
Density:	1.136 g/cm³
Melting Point:	37-41 °C(lit.)
Boiling Point:	350.9 °C at 760 mmHg
Flash Point:	175.8 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	61.83000
LogP:	1.83970

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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^-24cm³; (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