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| CAS No.: | 20577-73-5 |
|---|---|
| Name: | METHYL 2,4-DIOXO-4-PHENYLBUTANOATE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C11H10O4 |
| Molecular Weight: | 206.198 |
| Synonyms: | Methyl 2,4-dioxo-4-phenylbutanoate;Methyl 4-hydroxy-2-oxo-4-phenyl-but-3-enoate; |
| Density: | 1.205 g/cm3 |
| Melting Point: | 59-60 °C |
| Boiling Point: | 335.6 °C at 760 mmHg |
| Flash Point: | 149 °C |
| PSA: | 60.44000 |
| LogP: | 1.00150 |
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Specification
The Benzenebutanoic acid, α,γ-dioxo-, methyl ester, with the CAS registry number 20577-73-5, is also known as Methyl 4-hydroxy-2-oxo-4-phenyl-but-3-enoate. This chemical's molecular formula is C11H10O4 and molecular weight is 206.19. What's more, its IUPAC name is methyl 2,4-dioxo-4-phenylbutanoate.
Physical properties of Benzenebutanoic acid, α,γ-dioxo-, methyl ester are: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 60.44 Å2; (7)Index of Refraction: 1.519; (8)Molar Refractivity: 51.98 cm3; (9)Molar Volume: 171 cm3; (10)Polarizability: 20.6×10-24cm3; (11)Surface Tension: 44.3 dyne/cm; (12)Density: 1.205 g/cm3; (13)Flash Point: 149 °C; (14)Enthalpy of Vaporization: 57.87 kJ/mol; (15)Boiling Point: 335.6 °C at 760 mmHg; (16)Vapour Pressure: 0.000119 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C(=O)CC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: AQYAHPDSJAFBOS-UHFFFAOYSA-N