Benzoicacid, 3,4,5-trihydroxy-, ethyl ester

Reported in EPA TSCA Inventory.

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%.  

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: