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Name |
Coniferyl ferulate |
EINECS | N/A |
CAS No. | 63644-62-2 | Density | 1.269 g/cm3 |
PSA | 85.22000 | LogP | 3.38480 |
Solubility | N/A | Melting Point |
N/A |
Formula | C20H20O6 | Boiling Point | 570.5 °C at 760 mmHg |
Molecular Weight | 356.375 | Flash Point | 202.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Propenoicacid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenylester (9CI);Coniferyl ferulate; |
Article Data | 3 |
The Coniferyl ferulate with the CAS number 63644-62-2 is also called 2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ylester. The IUPAC name is [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl](E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. Its molecular formula is C20H20O6. This chemical is found in the rhizome of Cnidium officinale Makino.
The properties of the Coniferyl ferulate are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.69; (6)ACD/BCF (pH 7.4): 75.13; (7)ACD/KOC (pH 5.5): 770.24; (8)ACD/KOC (pH 7.4): 764.56; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 63.22 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 101.13 cm3; (15)Molar Volume: 280.6 cm3; (16)Polarizability: 40.09×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Enthalpy of Vaporization: 88.74 kJ/mol; (19)Vapour Pressure: 1.29×10-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC/C=C/c1cc(OC)c(O)cc1)\C=C\c2ccc(O)c(OC)c2
(2)InChI: InChI=1/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
(3)InChIKey: PGLIMMMHQDNVRS-YZQQHVNFBE