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| CAS No.: | 26894-49-5 |
|---|---|
| Name: | Alternariol monomethyl ether |
| Molecular Structure: | |
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| Formula: | C15H12O5 |
| Molecular Weight: | 272.25 |
| Synonyms: | alternariol monomethyl ether from*alternaria alte;3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one;alternariol monomethyl ether from alternaria alternata (tenuis);2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, δ-lactone (6CI);3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one;6H-Dibenzo[b,d]pyran-6-one, 3,7(3,9 or 7,9)-dihydroxy-9(7 or 3)-methoxy-1-methyl-; |
| Density: | 1.427 g/cm3 |
| Boiling Point: | 559.169 °C at 760 mmHg |
| Flash Point: | 217.389 °C |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 61-26/27/28 |
| Safety: | 53-22-36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 1 |
| PSA: | 79.90000 |
| LogP: | 2.67440 |
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Specification
The CAS registry number of Alternariol monomethyl ether is 26894-49-5. The IUPAC name is 3,7-dihydroxy-9-methoxy-1-methyl-benzo[c]chromen-6-one. In addition, the molecular formula is C15H12O5 and the molecular weight is 272.25. It belongs to the classes of Cell Signaling and Neuroscience; Mold; Toxins and Venoms.
Physical properties about this chemical are: (1)ACD/LogP: 3.88; (2)ACD/LogD (pH 5.5): 3.864; (3)ACD/LogD (pH 7.4): 3.32; (4)ACD/BCF (pH 5.5): 504.861; (5)ACD/BCF (pH 7.4): 144.416; (6)ACD/KOC (pH 5.5): 2969.29; (7)ACD/KOC (pH 7.4): 849.372; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 75.99 Å2; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 70.798 cm3; (14)Molar Volume: 190.749 cm3; (15)Polarizability: 28.067 ×10-24cm3; (16)Surface Tension: 62.937 dyne/cm; (17)Density: 1.427 g/cm3; (18)Flash Point: 217.389 °C; (19)Enthalpy of Vaporization: 87.279 kJ/mol; (20)Boiling Point: 559.169 °C at 760 mmHg.
Preparation of Alternariol monomethyl ether: it can be prepared by 2-hydroxy-4-methoxy-6-(6-methyl-4-oxo-4H-pyran-2-ylmethyl)-thiobenzoic acid S-ethyl ester. This reaction will need reagent NaOH and solvents H2O and methanol. The yield is about 80% by heating.
Uses of Alternariol monomethyl ether: it is an alternaria mycotoxin, which can be founded in common edible crops. It inhibits the activity of various DNA-topoisomerases, increasing the rate of DNA strand breaks.
When you are using this chemical, please be cautious about it as the following:
It may cause harm to the unborn child and is very Toxic by inhalation, in contact with skin and if swallowed. You should avoid exposure - obtain special instruction before use. During using it, wear suitable protective clothing, gloves and eye/face protection and do not breathe dust. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(cc2c1c3cc(cc(c3c(=O)o2)O)OC)O
(2)InChI: InChI=1/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
(3)InChIKey: LCSDQFNUYFTXMT-UHFFFAOYAX