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Acacetin
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Name

Acacetin

 EINECS 207-552-3
CAS No. 480-44-4 Density 1.42 g/cm3
PSA 79.90000 LogP 2.87980
Solubility Soluble in toluene:ethyl formiate:formic acid (5:4:1) Melting Point 260-265 °C
Formula C16H12O5 Boiling Point 518.6 °C at 760 mmHg
Molecular Weight 284.268 Flash Point 198.2 °C
Transport Information N/A Appearance Pale-yellow needles
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 480-44-4 (Acacetin) Hazard Symbols IrritantXi
Synonyms

Acacetin(6CI);Flavone, 5,7-dihydroxy-4'-methoxy- (7CI,8CI);2-(4-Methoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;4'-Methylapigenin;4'-O-Methylapigenin;5,7-Dihydroxy-4'-methoxyflavone;Apigenin 4'-methyl ether;Buddleoflavonol;LY 064233;Linarigenin;NSC 76061;

Article Data 53

Acacetin Synthetic route

5892-39-7

acacetin diacetate

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With sodium methylate In methanol at 20℃; for 1h;100%

1-<2-hydroxy-4,6-bis(methoxymethoxy)phenyl>-3-(4-methoxyphenyl)propane-1,3-dione

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With Amberlyst 15 resin In isopropyl alcohol for 4h; Heating;96%
20633-93-6

5-hydroxy-4'-methoxy-7-[(2-O-α-L-rhamnopyranosyl-β-D-glucopyranosyl)oxy]flavone

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With ethanol; sulfuric acid for 2h; Reflux;87%
108-73-6

3,5-dihydroxyphenol

2881-83-6

ethyl 4-methoxybenzoylacetate

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
for 0.0583333h; microwave irradiation;81%
With dmap at 200℃; for 3h; Reagent/catalyst; Inert atmosphere;71%
520-36-5

5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

74-88-4

methyl iodide

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere; regiospecific reaction;79%
With potassium carbonate In N,N-dimethyl-formamide for 2h;

4,6-bis(methoxymethyl)-2-(4-methoxylbenzoyloxy)acetophenone

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
Stage #1: 4,6-bis(methoxymethyl)-2-(4-methoxylbenzoyloxy)acetophenone With potassium hydroxide In pyridine at 50℃; for 0.333333h;
Stage #2: With acetic acid In pyridine; water for 0.5h;
Stage #3: With hydrogenchloride In methanol Reflux;		75%
480-66-0

2,4,6-trihydroxyacetophenone

100-07-2

4-methoxy-benzoyl chloride

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With potassium carbonate In acetone at 65℃; for 24h; Inert atmosphere;72%
Stage #1: 2,4,6-trihydroxyacetophenone With potassium carbonate In acetone at 20℃; for 0.166667h; Inert atmosphere;
Stage #2: 4-methoxy-benzoyl chloride In acetone at 60℃; for 24h; Inert atmosphere;		71%
Stage #1: 2,4,6-trihydroxyacetophenone With potassium carbonate In acetone at 20℃; for 0.166667h;
Stage #2: 4-methoxy-benzoyl chloride In acetone for 24h; Heating;		45%
Stage #1: 2,4,6-trihydroxyacetophenone; 4-methoxy-benzoyl chloride With potassium carbonate In pyridine at 120℃; for 3h; Heating / reflux;
Stage #2: With potassium hydroxide; water In methanol for 20h; Heating / reflux;
Stage #3: With acetic acid In water pH=9;
Stage #1: 2,4,6-trihydroxyacetophenone; 4-methoxy-benzoyl chloride With pyridine; 1,8-diazabicyclo[5.4.0]undec-7-ene for 8h; Reflux;
Stage #2: With sodium hydroxide In 1,4-dioxane; methanol
110865-07-1

C32H24O9

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With sodium methylate In ethanol; dichloromethane70%
480-36-4

acacetin 7-O-rutinoside

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With hydrogenchloride at 50 - 55℃; for 1.5h;70%
771481-08-4

7-benzyl-3'-phenyltetrazolyldiosmetin

480-44-4

5,7-dihydroxy-2-(4'-methoxyphenyl)-4H-1-benzopyran-4-one

Conditions
ConditionsYield
With ammonium formate; palladium on activated charcoal In methanol for 2.5h; Heating;68%

Acacetin Specification

The CAS register number of Acacetin is 480-44-4. It also can be called as 5,7-Dihydroxy-4'-methoxyflavone and the IUPAC name about this chemical is 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one. The molecular formula about this chemical is C16H12O5 and the molecular weight is 284.26. It belongs to the Tri-substituted Flavones. This chemical is an O-methylated flavone found in Robinia pseudoacacia (black locust).

Physical properties about Acacetin are: (1)ACD/LogP: 3.15; (2)ACD/LogD (pH 5.5): 3.09; (3)ACD/LogD (pH 7.4): 1.94; (4)ACD/BCF (pH 5.5): 126.61; (5)ACD/BCF (pH 7.4): 9.05; (6)ACD/KOC (pH 5.5): 1070.83; (7)ACD/KOC (pH 7.4): 76.58; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.99Å2; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 74.64 cm3; (14)Molar Volume: 200.1 cm3; (15)Polarizability: 29.59x10-24cm3; (16)Surface Tension: 63.4 dyne/cm; (17)Enthalpy of Vaporization: 82.1 kJ/mol; (18)Boiling Point: 518.6 °C at 760 mmHg; (19)Vapour Pressure: 2.25E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(2-hydroxy-4,6-bis-methoxymethoxy-phenyl)-3-(4-methoxy-phenyl)-propane-1,3-dione. This reaction will need reagent Amberlyst 15 resin and solvent propan-2-ol. The reaction time is 4 hour(s) at heating. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C(=C/1)c2ccc(OC)cc2)cc(O)cc3O
(2)InChI: InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
(3)InChIKey: DANYIYRPLHHOCZ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
(5)Std. InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 933mg/kg (933mg/kg)   Russian Pharmacology and Toxicology Vol. 32, Pg. 210, 1969.
mouse LD50 unreported 933mg/kg (933mg/kg)   Russian Pharmacology and Toxicology Vol. 32, Pg. 210, 1969.

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