Basic information
- Name:
Xanthahumol
- CAS No.:
6754-58-1
- Molecular Structure:
- Formula:
- C21H22O5
- Molecular Weight:
- 354.4
- Synonyms:
- 2-Propen-1-one,1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-,(2E)- (9CI);2-Propen-1-one,1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-,(E)-;Xanthohumol;Xanthahumol;
- Density:
- 1.244 g/cm3
- Boiling Point:
- 576.5 °C at 760 mmHg
- Flash Point:
- 203.4 °C
- Hazard Symbols:
N- Risk Codes:
- 50/53
- Safety Description:
- 60-61 Details
- Transport Information:
- UN 3077
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Specification
The Xanthohumol (6CI, 7CI), with the CAS registry number 6754-58-1, is also known as (2E)-1-[2, 4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one. This chemical is a prenylated chalconoid from hops and beer. It belongs to the product category of Flavaniods. This chemical's molecular formula is C21H22O5 and molecular weight is 354.4. What's more, its IUPAC name is (E)-1-[2, 4-Dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one. In addition, Xanthohumol (6CI, 7CI) has a range of biological properties with potential therapeutic utility. Besides, it should be stored at 2-8 °C.
Physical properties about Xanthohumol (6CI, 7CI) are: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 4.87; (5)ACD/BCF (pH 5.5): 4961.94; (6)ACD/BCF (pH 7.4): 2530.72; (7)ACD/KOC (pH 5.5): 15327.27; (8)ACD/KOC (pH 7.4): 7817.31; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 102.78 cm3; (15)Molar Volume: 284.8 cm3; (16)Polarizability: 40.74×10-24 cm3; (17)Surface Tension: 53.9 dyne/cm; (18)Density: 1.244 g/cm3; (19)Flash Point: 203.4 °C; (20)Enthalpy of Vaporization: 89.53 kJ/mol; (21)Boiling Point: 576.5 °C at 760 mmHg; (22)Vapour Pressure: 6.82E-14 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Hence, this material and its container must be disposed of as hazardous waste. In addition, you should avoid release it to the environment. During using it, refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1c(OC)cc(O)c(c1O)C/C=C(\C)C)\C=C\c2ccc(O)cc2
(2) InChI: InChI=1/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
(3) InChIKey: ORXQGKIUCDPEAJ-YRNVUSSQBQ