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Cas Database |
| Name |
2-Propen-1-one,3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-,(2E)- |
EINECS | N/A |
| CAS No. | 34221-41-5 | Density | 1.282 g/cm3 |
| PSA | 66.76000 | LogP | 3.00250 |
| Solubility | N/A | Melting Point |
210°C (dec.) |
| Formula | C16H14O4 | Boiling Point | 509.8 °C at 760 mmHg |
| Molecular Weight | 270.285 | Flash Point | 193.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Propen-1-one,3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-;Chalcone, 4,4'-dihydroxy-2-methoxy-,(E)- (8CI);Echinatin;Retrochalcone; |
Article Data | 8 |
2-Propen-1-one,3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-,(2E)- Synthetic route
- 34221-41-5
echinatin
| Conditions | Yield |
|---|---|
| In ethanol Reflux; | 96% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide for 0.25h; Heating; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide at 100℃; for 0.25h; | 20 mg |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium hydroxide / methanol / 12 h / 20 °C 2: hydrogenchloride / ethanol; water / 1 h / 40 °C 3: ethanol; water / 24 h / 180 °C View Scheme |
- 1308719-08-5
(E)-3-[2-methoxy-4-(2-methylbut-2-enyloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
B
- 34221-41-5
echinatin
| Conditions | Yield |
|---|---|
| In ethanol; water at 180℃; for 24h; |
- 1224514-27-5
(E)-3-[2-methoxy-4-(2-methylbut-2-enyloxy)phenyl]-1-[4-(tetrahydropyranyloxy) phenyl]prop-2-en-1-one
B
- 34221-41-5
echinatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / 1 h / 40 °C 2: ethanol; water / 24 h / 180 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium carbonate / acetone / 3 h / Reflux 2: potassium hydroxide / methanol / 12 h / 20 °C 3: hydrogenchloride / ethanol; water / 1 h / 40 °C 4: ethanol; water / 24 h / 180 °C View Scheme |
- 34221-41-5
echinatin
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water In ethanol Time; |
- 16162-69-9
1-(4-(tetrahydro-2H-pyran-2-yloxy)phenyl)ethanone
- 163041-68-7
2-methoxy-4-((tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde
- 34221-41-5
echinatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydroxide / ethanol / 20 °C 2: hydrogenchloride; water / ethanol View Scheme |
- 99-93-4
4-Hydroxyacetophenone
- 34221-41-5
echinatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium hydride 2: sodium hydroxide / methanol; water / 20 °C 3: ethanol / Reflux View Scheme |
2-Propen-1-one,3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-,(2E)- Specification
The CAS registry number of 2-Propen-1-one, 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-,(2E)- is 34221-41-5. The IUPAC name is (2E)-3-(4-Hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one. In addition, the molecular formula is C16H14O4 and the molecular weight is 270.28. It belongs to the class of Chalcones.
Physical properties about 2-Propen-1-one, 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-,(2E)- are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 168.46; (6)ACD/BCF (pH 7.4): 121.83; (7)ACD/KOC (pH 5.5): 1363.75; (8)ACD/KOC (pH 7.4): 986.3; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 77.55 cm3; (15)Molar Volume: 210.6 cm3; (16)Polarizability: 30.74 ×10-24cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 193.3 °C; (20)Enthalpy of Vaporization: 80.99 kJ/mol; (21)Boiling Point: 509.8 °C at 760 mmHg; (22)Vapour Pressure: 5.16E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(O)cc1)\C=C\c2ccc(O)cc2OC
(2) InChI: InChI=1/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+
(3) InChIKey: QJKMIJNRNRLQSS-WEVVVXLNBR
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