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| CAS No.: | 3990-03-2 |
|---|---|
| Name: | Monoethyl maleate |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C6H8O4 |
| Molecular Weight: | 144.127 |
| Synonyms: | 2-Butenedioicacid (2Z)-, monoethyl ester (9CI);2-Butenedioic acid (Z)-, monoethyl ester;Maleic acid, ethyl ester (6CI,7CI);Maleic acid, monoethyl ester (8CI);Ethylhydrogen maleate;Monoethyl (2Z)-2-butenedioate;Monoethyl maleate; |
| EINECS: | 223-635-7 |
| Density: | 1.208 g/cm3 |
| Boiling Point: | 261.6 °C at 760 mmHg |
| Flash Point: | 109.6°C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 63.60000 |
| LogP: | 0.19030 |
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Specification
The Monoethyl maleate, with CAS registry number of 3990-03-2, has the systematic name of (2Z)-4-ethoxy-4-oxobut-2-enoic acid. And it is called Maleic acid monoethyl ester. C6H8O4 is the chemical's molecular formula.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -3.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6Å2; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 33.24 cm3; (15)Molar Volume: 119.2 cm3; (16)Polarizability: 13.17×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.208 g/cm3; (19)Flash Point: 109.6 °C; (20)Enthalpy of Vaporization: 54.97 kJ/mol; (21)Boiling Point: 261.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0034 mmHg at 25°C.
Uses of cis-2-Phenyl-1,3-dioxan-5-ol: It can react with 3,5-dimethyl-1H-pyrazole to produce 4-(3,5-dimethyl-pyrazol-1-yl)-4-oxo-but-2-enoic acid ethyl ester. This reaction will need SOCl2, Et3N, and the menstruum benzene. The reaction time is 2 hour, and the yield is about 68%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)\C=C/C(=O)OCC
(2)InChI: InChI=1/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
(3)InChIKey: XLYMOEINVGRTEX-ARJAWSKDBG