CAS No.831-61-8,Ethyl gallate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	831-61-8
Name:	Ethyl gallate
Article Data:	55

Formula:	C₉H₁₀O₅
Molecular Weight:	198.175
Synonyms:	3,4,5-Trihydroxybenzoic acid ethyl ester;Ethyl 3,4,5-trihydroxybenzoate;Gallic acid ethyl ester;
EINECS:	212-608-5
Density:	1.424 g/cm³
Melting Point:	149-153 °C
Boiling Point:	447.3 °C at 760 mmHg
Flash Point:	185 °C
Solubility:	soluble in water
Appearance:	white to slightly beige fine powder
Safety:	22-24/25
PSA:	86.99000
LogP:	0.98010

Synthetic route

: 64-17-5
ethanol

: 149-91-7
3,4,5-trihydroxybenzoic acid

: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With brominated modified sulfonic acid resin at 80℃; for 5h; Reagent/catalyst;	98%
With toluene-4-sulfonic acid at 88℃; under 9308.91 Torr; for 0.133333h; Temperature; Wavelength; Time; Sealed tube; Microwave irradiation;	96%
With sulfuric acid at 70℃;	95%

: 100079-21-8
ethyl 3,4,5-tribenzyloxybenzoate

: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In ethyl acetate at 20℃; atmospheric pressure;	89%

: 64-67-5
diethyl sulfate

: 149-91-7
3,4,5-trihydroxybenzoic acid

: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With sodium hydrogencarbonate; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 40℃; for 0.583333h;	82%

: 73607-60-0
ethyl 3,4,5-triacetoxybenzoate

A: 831-61-8
Ethyl gallate

B: 3,5-Diacetoxy-4-hydroxy-benzoic acid ethyl ester

Conditions

Conditions	Yield
With porcine pancreatic lipase In tetrahydrofuran; butan-1-ol at 28 - 30℃; for 120h;	A 34% B n/a

: arsenic acid tris-(5-ethoxycarbonyl-2,3-dihydroxy-phenyl ester)

: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With hydrogen sulfide

: 123-31-9
hydroquinone

: C9H9O5

A: 3225-30-7
hydroquinone radical

B: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With potassium hydroxide In water Equilibrium constant; Irradiation;

...Expand

: 64-17-5
ethanol

: 1486-48-2
3,4,5-tribenzyloxybenzoic acid

: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With Acetyl bromide for 24h; Heating; Yield given;

tannin: tannin

: 831-61-8
Ethyl gallate

Conditions

Conditions	Yield
With hydrogenchloride; ethanol

: 7664-93-9
sulfuric acid

: arsenic acid tris-(5-ethoxycarbonyl-2,3-dihydroxy-phenyl ester)

: 7783-06-4
hydrogen sulfide

: 831-61-8
Ethyl gallate

...Expand

: 3,4,5-tris-methoxycarbonyloxy-benzoic acid ethyl ester

aqueous-alcoholic NaOH-solution: aqueous-alcoholic NaOH-solution

: 831-61-8
Ethyl gallate

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Ethyl gallate, with the CAS registry number 831-61-8 and EINECS registry number 212-608-5, has the systematic name of ethyl 3,4,5-trihydroxybenzoate. And the molecular formula of this chemical is C₉H₁₀O₅. It is a kind of white to slightly beige fine powder, and belongs to the following product categories: Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. In addition, while dealing with this chemical, you should avoid contacting with skin and eyes.

The Ethyl gallate is the ethyl ester of gallic acid, and can be found naturally in a varies of plant sources including walnuts. And it is always added to fool as an antioxident. What's more, it is also used as food supplement and medical intermediate.

The physical properties of Ethyl gallate are as following: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 21.89; (6)ACD/BCF (pH 7.4): 16.81; (7)ACD/KOC (pH 5.5): 316.53; (8)ACD/KOC (pH 7.4): 243.17; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 48.3 cm³; (15)Molar Volume: 139.1 cm³; (16)Polarizability: 19.14×10^-24cm³; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.424 g/cm³; (19)Flash Point: 185 °C; (20)Enthalpy of Vaporization: 73.27 kJ/mol; (21)Boiling Point: 447.3 °C at 760 mmHg; (22)Vapour Pressure: 1.29E-08 mmHg at 25°C.

Uses of Ethyl gallate: It can react with dichloro-diphenyl-methane to produce 7-hydroxy-2,2-diphenyl-benzo[1,3]dioxole-5-carboxylic acid ethyl ester. This reaction will need reagent pyridine, and the solvent acetone. The reaction time is 16 hours, and the yield is about 61%.

Ethyl gallate can react with dichloro-diphenyl-methane to produce 7-hydroxy-2,2-diphenyl-benzo[1,3]dioxole-5-carboxylic acid ethyl ester

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
(3)InChIKey: VFPFQHQNJCMNBZ-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	5810mg/kg (5810mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 668, 1986.