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| CAS No.: | 917813-54-8 |
|---|---|
| Name: | 1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C23H24O6 |
| Molecular Weight: | 396.44 |
| Synonyms: | (1E,4E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one; 1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one |
| EINECS: | 1533716-785-6 |
| Density: | 1.191 g/cm3 |
| Melting Point: | 129-130 °C |
| Boiling Point: | 588.6±50.0 °C(Predicted) |
| PSA: | 74.22000 |
| LogP: | 4.45860 |
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Specification
The ASC-J9 is an organic compound with the formula C23H24O6. The systematic name of this chemical is (1Z,4E,6Z)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one. With the CAS registry number 917813-54-8, it is also named as 1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one.
Physical properties about ASC-J9 are: (1)ACD/LogP: 4.05; (2)ACD/LogD (pH 5.5): 4.05; (3)ACD/LogD (pH 7.4): 4; (4)#H bond acceptors: 6; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 10; (7)Polar Surface Area: 74.22 Å2; (8)Index of Refraction: 1.607; (9)Molar Refractivity: 115.04 cm3; (10)Molar Volume: 332.8 cm3; (11)Polarizability: 45.6×10-24cm3; (12)Surface Tension: 44.5 dyne/cm; (13)Density: 1.191 g/cm3; (14)Flash Point: 201.8 °C; (15)Enthalpy of Vaporization: 92.41 kJ/mol; (16)Boiling Point: 588.6 °C at 760 mmHg; (17)Vapour Pressure: 1.06E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1OC)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)OC)O
(2)InChI: InChI=1/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5-,10-6-,18-15+
(3)InChIKey: ZMGUKFHHNQMKJI-VJGCVFPEBJ
(4)Std. InChI: InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5-,10-6-,18-15+
(5)Std. InChIKey: ZMGUKFHHNQMKJI-VJGCVFPESA-N