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5408-04-8

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Basic Information
CAS No.: 5408-04-8
Name: Ethyl 2-(hydroxyimino)-3-oxobutanoate
Article Data: 92
Molecular Structure:
Molecular Structure of 5408-04-8 (Ethyl 2-(hydroxyimino)-3-oxobutanoate)
Formula: C6H9NO4
Molecular Weight: 159.142
Synonyms: Butanoic acid, 2-(hydroximino)-3-oxo-, ethyl ester;AC1O4QVU;SBB049552;STK505578;
Density: 1.22 g/cm3
Melting Point: 46-48°C
Boiling Point: 266.1 °C at 760 mmHg
Flash Point: 114.7 °C
PSA: 75.96000
LogP: -0.03130
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Specification

The Ethyl 2-(hydroxyimino)-3-oxobutanoate with CAS registry number of 5408-04-8 is also known as Butanoic acid, 2-(hydroxyimino)-3-oxo-, ethyl ester. The systematic name and product name are the same. In addition, the formula is C6H9NO4 and the molecular weight is 159.14. This chemical can be used as intermediate of cimetidine and it is prepared by reaction of acetoacetate with sodium nitrite in acidic condition.

Physical properties about Ethyl (2E)-2-hydroxyimino-3-oxo-butanoate are: (1)ACD/LogP: 0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.49; (8)ACD/KOC (pH 7.4): 13.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.96Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 36.82 cm3; (15)Molar Volume: 130.3 cm3; (16)Polarizability: 14.59×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 114.7 °C; (20)Enthalpy of Vaporization: 58.53 kJ/mol; (21)Boiling Point: 266.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00121 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(C(=NO)C(=O)OCC)C
2. InChI: InChI=1/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3
3. InChIKey: IACSYDRIOYGJNH-UHFFFAOYAQ
4. Std. InChI: InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3
5. Std. InChIKey: IACSYDRIOYGJNH-UHFFFAOYSA-N