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| CAS No.: | 3155-48-4 |
|---|---|
| Name: | Kavain |
| Molecular Structure: | |
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| Formula: | C14H14O3 |
| Molecular Weight: | 230.263 |
| Synonyms: | DL-Kawain;dl-Kavain;2H-Pyran-2-one,5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, (E)-; |
| EINECS: | 207-907-2 |
| Density: | 1.15 g/cm3 |
| Melting Point: | 142-148 °C |
| Boiling Point: | 432.637 °C at 760 mmHg |
| Flash Point: | 184.553 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 35.53000 |
| LogP: | 2.54560 |
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Specification
The Kavain, with the CAS registry number 3155-48-4, is also known as 4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one. This chemical's molecular formula is C14H14O3 and molecular weight is 230.26. What's more, its IUPAC name is called 4-Methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one. When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful if swallowed.
Physical properties about Kavain are: (1)ACD/LogP: 0.784; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.32; (6)ACD/BCF (pH 7.4): 2.32; (7)ACD/KOC (pH 5.5): 63.59; (8)ACD/KOC (pH 7.4): 63.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 64.921 cm3; (15)Molar Volume: 199.353 cm3; (16)Polarizability: 25.737×10-24 cm3; (17)Surface Tension: 42.82 dyne/cm; (18)Density: 1.155 g/cm3; (19)Flash Point: 184.553 °C; (20)Enthalpy of Vaporization: 68.846 kJ/mol; (21)Boiling Point: 432.637 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\2OC(\C=C\c1ccccc1)CC(/OC)=C/2
(2) InChI: InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+
(3) InChIKey: XEAQIWGXBXCYFX-BQYQJAHWSA-N
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