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| CAS No.: | 57718-07-7 |
|---|---|
| Name: | DIETHYL ITACONATE |
| Molecular Structure: | |
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| Formula: | C7H10O4 |
| Molecular Weight: | 186.21 |
| Synonyms: | Butanedioicacid, methylene-, 4-ethyl ester (9CI);Succinic acid, methylene-, 4-ethyl ester(7CI);β-Monoethyl itaconate; |
| Density: | 1.153 g/cm3 |
| Melting Point: | 56 °C |
| Boiling Point: | 297.4 °C at 760 mmHg |
| Flash Point: | 122.5 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 63.60000 |
| LogP: | 0.58040 |
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Specification
The Monoethyl itaconate, with the CAS registry number of 57718-07-7, is also known as Butanedioic acid, 2-methylene-, 4-ethyl ester. This chemical's molecular formula is C7H10O4 and molecular weight is 158.15. What's more, its systematic name is called 4-Ethoxy-2-methylidene-4-oxobutanoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about Monoethyl itaconate are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 37.38 cm3; (15)Molar Volume: 137 cm3; (16)Surface Tension: 38.9 dyne/cm; (17)Density: 1.153 g/cm3; (18)Flash Point: 122.5 °C; (19)Enthalpy of Vaporization: 59.1 kJ/mol; (20)Boiling Point: 297.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000324 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)\C(=C)CC(=O)OCC
(2) InChI: InChI=1/C7H10O4/c1-3-11-6(8)4-5(2)7(9)10/h2-4H2,1H3,(H,9,10)
(3) InChIKey: RTTAGBVNSDJDTE-UHFFFAOYAV