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3619-64-5

Basic Information
CAS No.: 3619-64-5
Name: β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester
Molecular Structure:
Molecular Structure of 3619-64-5 (β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester)
Formula: C12H23NO4
Molecular Weight: 245.319
Synonyms: Propionicacid, 3,3'-(ethylimino)di-, diethyl ester (6CI,7CI,8CI);NSC 404345;diethyl 3,3'-(ethylimino)dipropanoate (non-preferred name);
Density: 1.018 g/cm3
Boiling Point: 308.8 °C at 760 mmHg
Flash Point: 140.6 °C
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  • β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester

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    β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester

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  • β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester cas  3619-64-5

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    β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester cas 3619-64-5

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    β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester cas 3619-64-5Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester, with the CAS registry number 3619-64-5, has the systematic name of diethyl 3,3'-(ethylimino)dipropanoate (non-preferred name). It is also called ethyl 3-[(3-ethoxy-3-oxopropyl)-ethylamino]propanoate. And the molecular formula of the chemical is C12H23NO4.

The characteristics of β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester are as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 55.84 Å2; (7)Index of Refraction: 1.451; (8)Molar Refractivity: 64.91 cm3; (9)Molar Volume: 240.8 cm3; (10)Polarizability: 25.73×10-24cm3; (11)Surface Tension: 34.7 dyne/cm; (12)Density: 1.018 g/cm3; (13)Flash Point: 140.6 °C; (14)Enthalpy of Vaporization: 54.95 kJ/mol; (15)Boiling Point: 308.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000665 mmHg at 25°C. 

Preparation of β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester: This chemical can be prepared by ethylamine and 3-bromo-propionic acid ethyl ester. The reaction will need reagent Et3N, and the menstruum acetonitrile. The reaction temperature of 80°C, and the yield is about 84%. 

Uses of β-Alanine,N-(3-ethoxy-3-oxopropyl)-N-ethyl-, ethyl ester: It can be used to produce 1-ethyl-4-oxo-piperidine-3-carboxylic acid ethyl ester. This reaction will need reagent NaH, and the menstruum toluene and ethanol. The reaction also need heating, and the yield is about 100%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CCN(CCC(=O)OCC)CC
(2)InChI: InChI=1/C12H23NO4/c1-4-13(9-7-11(14)16-5-2)10-8-12(15)17-6-3/h4-10H2,1-3H3
(3)InChIKey: DLRYTAOWFPFCRX-UHFFFAOYAE