Basic Information | Post buying leads | Suppliers |
Name |
(+)-beta-Desmotroposantonin methyl ether |
EINECS | N/A |
CAS No. | 1693-61-4 | Density | 1.109 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H20O3 | Boiling Point | 425.8 °C at 760 mmHg |
Molecular Weight | 260.3282 | Flash Point | 181.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
8-Methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one;8-Methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one; |
The (+)-beta-Desmotroposantonin methyl ether has CAS registry number 1693-61-4. It is also named as 8-Methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one. The molecular formula of this chemical is C16H20O3 and its molecular weight is 260.3282. What's more, its IUPAC name is 8-Methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
Physical properties about (+)-beta-Desmotroposantonin methyl ether are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 110.76; (6)ACD/BCF (pH 7.4): 110.76; (7)ACD/KOC (pH 5.5): 1011.54; (8)ACD/KOC (pH 7.4): 1011.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 73.08 cm3; (15)Molar Volume: 234.5 cm3; (16)Polarizability: 28.97×10-24 cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 181.3 °C; (20)Enthalpy of Vaporization: 68.05 kJ/mol; (21)Boiling Point: 425.8 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C3OC2c1c(c(OC)cc(c1CCC2C3C)C)C
(2) InChI: InChI=1/C16H20O3/c1-8-7-13(18-4)10(3)14-11(8)5-6-12-9(2)16(17)19-15(12)14/h7,9,12,15H,5-6H2,1-4H3
(3) InChIKey: GNCNKCJJKNUKGL-UHFFFAOYAF