CAS No.115063-39-3,DESMETHYLXANTHOHUMOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115063-39-3
Name:	DESMETHYLXANTHOHUMOL
Article Data:	4

Formula:	C₂₀H₂₀O₅
Molecular Weight:	340.376
Synonyms:	2-Propen-1-one,3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-, (2E)-(9CI);2-Propen-1-one,3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-, (E)-;Demethylxanthohumol;Desmethylxanthohumol;
Density:	1.312 g/cm³
Melting Point:	154-155 °C
Boiling Point:	570.7 °C at 760 mmHg
Flash Point:	313 °C
PSA:	97.99000
LogP:	3.91380

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Specification

This chemical is called 2-Propen-1-one,3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-,(2E)-, and its systematic name is (2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one. With the molecular formula of C₂₀H₂₀O₅, its molecular weight is 340.37. The CAS registry number of this chemical is 115063-39-3. Additionally, its product categories are Miscellaneous Natural Products; Flavaniods.

Other characteristics of the 2-Propen-1-one,3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-,(2E)- can be summarised as followings: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.21; (4)ACD/LogD (pH 7.4): 4.76; (5)ACD/BCF (pH 5.5): 5363.96; (6)ACD/BCF (pH 7.4): 1911.09; (7)ACD/KOC (pH 5.5): 16160.32; (8)ACD/KOC (pH 7.4): 5757.64; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 97.98 cm³; (15)Molar Volume: 259.2 cm³; (16)Polarizability: 38.84×10^-24cm³; (17)Surface Tension: 62.9 dyne/cm; (18)Density: 1.312 g/cm³; (19)Flash Point: 313 °C Enthalpy of Vaporization: 88.77 kJ/mol; (20)Boiling Point: 570.7 °C at 760 mmHg Vapour Pressure: 1.26E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1c(O)cc(O)c(c1O)C/C=C(\C)C)\C=C\c2ccc(O)cc2
2.InChI: InChI=1/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
3.InChIKey: FUSADYLVRMROPL-UXBLZVDNBZ