The Molecular Structure of Alternariol-9-methyl ether (CAS NO.23452-05-3):
Molecular Formula: C15H12O5
Molecular Weight: 272.252780 g/mol
IUPAC: 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]isochromen-6-one
Density: 1.427 g/cm3
Flash Point: 217.4 °C
Enthalpy of Vaporization: 87.28 kJ/mol
Boiling Point: 559.2 °C at 760 mmHg
Vapour Pressure: 4.13E-13 mmHg at 25°C
Nominal Mass: 272 Da
Average Mass: 272.2528 Da
Monoisotopic Mass: 272.068473 Da
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.67
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 5.5): 357.38
ACD/BCF (pH 7.4): 102.23
ACD/KOC (pH 5.5): 2318.73
ACD/KOC (pH 7.4): 663.28
Polar Surface Area: 53.99Å2
Index of Refraction: 1.664
Molar Refractivity: 70.79 cm3
Molar Volume: 190.7 cm3
Surface Tension: 62.9 dyne/cm
1. | mmo-sat 500 µg/plate | MUREAV Mutation Research. 78 (1980),33. | ||
2. | mmo-esc 50 µg/plate | JAFCAU Journal of Agricultural and Food Chemistry. 37 (1989),1341. |
An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits smoke and acrid fumes. See also ETHERS.
Alternariol-9-methyl ether (CAS NO.23452-05-3) is also 2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone (6CI) ; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one ; 5-18-04-00517 (Beilstein Handbook Reference) ; AME ; Alternariol monomethyl ether ; BRN 0253553 ; CCRIS 2898 ; Djalonensone ; 6H-Dibenzo(b,d)pyran-6-one, 3,7-dihydroxy-9-methoxy-1-methyl- .
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