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1693-61-4

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Basic Information
CAS No.: 1693-61-4
Name: 8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
Molecular Structure:
Molecular Structure of 1693-61-4 (8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one)
Formula: C16H20O3
Molecular Weight: 260.3282
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;
Density: 1.109 g/cm3
Boiling Point: 425.8 °C at 760 mmHg
Flash Point: 181.3 °C
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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