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| CAS No.: | 33171-05-0 |
|---|---|
| Name: | BIS(4-HYDROXYCINNAMOYL)METHANE |
| Molecular Structure: | |
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| Formula: | C19H16O4 |
| Molecular Weight: | 308.334 |
| Synonyms: | 1,6-Heptadiene-3,5-dione,1,7-bis(p-hydroxyphenyl)-, (E,E)- (8CI);(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione;Curcumin III;Didemethoxycurcumin; |
| EINECS: | 1312995-182-4 |
| Density: | 1.285 g/cm3 |
| Melting Point: | 221-223 °C |
| Boiling Point: | 551.3 °C at 760 mmHg |
| Flash Point: | 301.3 °C |
| PSA: | 74.60000 |
| LogP: | 3.35270 |
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Specification
The 1,6-Heptadiene-3,5-dione,1,7-bis(4-hydroxyphenyl)-, (1E,6E)- with the CAS registry number of 33171-05-0 is also called Bis(p-hydroxycinnamoyl)methane. It belongs the classes of Miscellaneous Natural Products. The other registry number is CB9180475. Its IUPAC name is (1E,6E)-1,7-Bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.In addition, the molecular formula is C19H16O4 and formula weight is 308.33g/mol.
Physical properties about 1,6-Heptadiene-3,5-dione,1,7-bis(4-hydroxyphenyl)-, (1E,6E)- are: (1)(ACD/LogP: 3.39; (2)ACD/LogD (pH 5.5): 3.39; (3) ACD/LogD (pH 7.4): 3.34; (4) ACD/BCF (pH 5.5): 221.15; (5) ACD/BCF (pH 7.4): 197.99; (6)ACD/KOC (pH 5.5): 1658.63; (7)ACD/KOC (pH 7.4): 1484.93; (8) #H bond acceptors: 4; (9) #H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.68; (13) Molar Refractivity: 90.69 cm3; (14)Molar Volume: 239.8 cm3; (15) Polarizability: 35.95×10-24cm3; (16)Surface Tension: 60.2 dyne/cm; (17)Density: 1.285 g/cm3; (18)Flash Point: 301.3 °C; (19) Enthalpy of Vaporization: 86.27 kJ/mol; (20) Boiling Point: 551.3 °Cat 760 mmHg; (21)Vapour Pressure: 9.17E-13 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-Hydroxy-benzaldehyde and Pentane-2,4-dione. This reaction will need reagents H3BO3, 1,2,3,4-tetrahydroquinoline and glacial AcOH and solvent dimethylformamide. The reaction time is 4 hours with heating. The yield is about 70 %.
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Uses: It can be used to produce 1,7-Bis-(4-hydroxy-phenyl)-heptane-3,5-dione. It will need reagent H2 and catalyst PtO2. The yield is about 55.7%.
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You can still convert the following datas into molecular structure:
1)SMILES: O=C(\C=C\c1ccc(O)cc1)CC(=O)/C=C/c2ccc(O)cc2 (2)InChI: InChI=1/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
(3)InChIKey: PREBVFJICNPEKM-YDWXAUTNBW
(4)Std. InChI: InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
(5)Std. InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N