4H-1-Benzopyran-4-one,3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- supplier

Name
LUTEONE
EINECS
CAS No. 41743-56-0
Article Data3
CAS DataBase
Density 1.424 g/cm³
Solubility
Melting Point
Formula C₂₀H₁₈O₆
Boiling Point 635.7 °C at 760 mmHg
Molecular Weight 354.359
Flash Point 230.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4H-1-Benzopyran-4-one,3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)- (9CI);Luteone;Luteone (isoflavone);3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one;3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one;4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-;4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-;
PSA 111.13000
LogP 3.79110

4H-1-Benzopyran-4-one,3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- Specification

The 4H-1-Benzopyran-4-one,3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-, with the CAS registry number 41743-56-0, is also known as 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one. It belongs to the product category of Iso-Flavones. This chemical's molecular formula is C₂₀H₁₈O₆ and molecular weight is 354.35. What's more, its systematic name is 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one.

Physical properties of 4H-1-Benzopyran-4-one,3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- are: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.06; (4)ACD/LogD (pH 7.4): 4.27; (5)ACD/BCF (pH 5.5): 4056.6; (6)ACD/BCF (pH 7.4): 658.76; (7)ACD/KOC (pH 5.5): 13096.02; (8)ACD/KOC (pH 7.4): 2126.7; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 95.08 cm³; (15)Molar Volume: 248.7 cm³; (16)Polarizability: 37.69×10^-24 cm³; (17)Surface Tension: 69.8 dyne/cm; (18)Density: 1.424 g/cm³; (19)Flash Point: 230.8 °C; (20)Enthalpy of Vaporization: 97.35 kJ/mol; (21)Boiling Point: 635.7 °C at 760 mmHg; (22)Vapour Pressure: 9.39E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C\1c3c(O)c(c(O)cc3O/C=C/1c2ccc(O)cc2O)C\C=C(/C)C
(2)InChI: InChI=1/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
(3)InChIKey: MMPVAPMCVABQPS-UHFFFAOYAV

Product Name

LUTEONE

4H-1-Benzopyran-4-one,3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- Specification

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