(+)-beta-Desmotroposantonin methyl ether supplier

Name
8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
EINECS
CAS No. 1693-61-4
Density 1.109 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₀O₃
Boiling Point 425.8 °C at 760 mmHg
Molecular Weight 260.3282
Flash Point 181.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA
LogP

(+)-beta-Desmotroposantonin methyl ether Specification

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

Product Name

8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one

(+)-beta-Desmotroposantonin methyl ether Specification

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