-
Name
ETHYL CARBAMOYLACETATE
- EINECS
- CAS No. 7597-56-0
- Article Data4
- CAS DataBase
- Density 1.136 g/cm3
- Solubility
- Melting Point 47-50 °C
- Formula C5H9NO3
- Boiling Point 265.6 °C at 760 mmHg
- Molecular Weight 131.131
- Flash Point 149.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms Malonamicacid, ethyl ester (7CI,8CI);Ethoxycarbonylacetamide;Ethyl3-amino-3-oxopropanoate;Ethyl aminocarbonylacetate;Ethyl carbamoylacetate;Ethyl malonamate;NSC 42301;
- PSA 69.39000
- LogP 0.12520
Ethyl 3-amino-3-oxopropanoate Specification
The Ethyl 3-amino-3-oxopropanoate, with CAS registry number 7597-56-0, has the systematic name of ethyl 3-amino-3-oxopropanoate. And its IUPAC name is the same one. Besides this, it is also called propanoic acid, 3-amino-3-oxo-, ethyl ester. And the chemical formula of this chemical is C5H9NO3.
Physical properties of Ethyl 3-amino-3-oxopropanoate: (1)ACD/LogP: -0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.2; (6)ACD/KOC (pH 7.4): 11.2; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.442; (12)Molar Refractivity: 30.55 cm3; (13)Molar Volume: 115.3 cm3; (14)Polarizability: 12.11×10-24cm3; (15)Surface Tension: 39.9 dyne/cm; (16)Enthalpy of Vaporization: 50.35 kJ/mol; (17)Vapour Pressure: 0.00908 mmHg at 25°C.
Preparation: this chemical can be prepared by cyanoacetic acid ethyl ester. This reaction will need reagents hydrogen peroxide, Amberlyst A-26 and solvent methanol. The reaction time is 4 hour(s) with reaction temperature of 20 ℃. The yield is about 90%.
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Uses of Ethyl 3-amino-3-oxopropanoate: it can be used to produce Ethyl-N-acetoacetylmalonamate. This reaction will need solvent xylene. The reaction time is 30 min. The yield is about 84%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CC(=O)OCC
(2)InChI: InChI=1/C5H9NO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H2,6,7)
(3)InChIKey: UVSPVEYCSVXYBB-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C5H9NO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H2,6,7)
(5)Std. InChIKey: UVSPVEYCSVXYBB-UHFFFAOYSA-N
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