-
Name
Ethyl 2-(hydroxyimino)-3-oxobutanoate
- EINECS
- CAS No. 5408-04-8
- Article Data92
- CAS DataBase
- Density 1.22 g/cm3
- Solubility
- Melting Point 46-48°C
- Formula C6H9NO4
- Boiling Point 266.1 °C at 760 mmHg
- Molecular Weight 159.142
- Flash Point 114.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butanoic acid, 2-(hydroximino)-3-oxo-, ethyl ester;AC1O4QVU;SBB049552;STK505578;
- PSA 75.96000
- LogP -0.03130
Ethyl 2-(hydroxyimino)-3-oxobutanoate 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
Related Products
- Ethyl (3-bromo-4-methoxyphenyl)acetate
- Ethyl (3-fluorobenzoyl)acetate
- Ethyl (3-formyl-1H-indol-1-yl)acetate
- Ethyl (chlorosulfonyl)acetate
- Ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- Ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
- Ethyl (E)-3,5-dihydroxy-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-hept-6-enoate
- Ethyl (E)-3-[(3-trifluoromethyl)phenyl]propenoate
- Ethyl (E)-3-cyclohexyl-2-propenoate
- Ethyl (E)-3-pyrrolidin-1-ylbut-2-enoate
- 540-80-7
- 5408-18-4
- 5408-25-3
- 5408-26-4
- 54083-22-6
- 540-84-1
- 5408-52-6
- 54087-03-5
- 54087-32-0
- 5408-74-2
Hot Products
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View