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23452-05-3

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Basic Information
CAS No.: 23452-05-3
Name: alternariol monomethyl ether
Article Data: 1
Molecular Structure:
Molecular Structure of 23452-05-3 (alternariol monomethyl ether)
Formula: C15H12 O5
Molecular Weight: 272.257
Synonyms: 2-Biphenylcarboxylicacid, 2',3,4'-trihydroxy-5-methoxy-6'-methyl-, d-lactone (6CI); AME; Alternariol 9-methyl ether;Alternariol monomethyl ether; Djalonensone; NSC 638262
Density: 1.427g/cm3
Melting Point: 277-279 °C
Boiling Point: 559.2°Cat760mmHg
Flash Point: 217.4°C
Hazard Symbols: Xn
Risk Codes: 22-43
Safety: An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits smoke and acrid fumes. See also ETHERS.
PSA: 79.90000
LogP: 2.67440
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Chemistry

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

Toxicity Data With Reference

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.

Safety Profile

An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits smoke and acrid fumes. See also ETHERS.

Specification

 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- .