Benzoic acid,3,4,5-trihydroxy-, octyl ester

Reported in EPA TSCA Inventory.

The Octyl gallate, with the CAS registry number 1034-01-1 and EINECS registry number 213-853-0, has the systematic name of octyl 3,4,5-trihydroxybenzoate. It is the ester of octanol and gallic acid, and the molecular formula is C₁₅H₂₂O₅. It belongs to the product category of Aromatic Esters, and should be stored at 0-6°C.

The physical properties of Octyl gallate are as following: (1)ACD/LogP: 5.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.25; (4)ACD/LogD (pH 7.4): 5.12; (5)ACD/BCF (pH 5.5): 5790.56; (6)ACD/BCF (pH 7.4): 4224.56; (7)ACD/KOC (pH 5.5): 17153.89; (8)ACD/KOC (pH 7.4): 12514.79; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 76.1 cm³; (15)Molar Volume: 238.1 cm³; (16)Polarizability: 30.16×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.185 g/cm³; (19)Flash Point: 177.1 °C; (20)Enthalpy of Vaporization: 77.63 kJ/mol; (21)Boiling Point: 482.9 °C at 760 mmHg; (22)Vapour Pressure: 6E-10 mmHg at 25°C.

Preparation and uses of Octyl gallate: It can be synthesized by the esterification of octanol and ellagic acid. And it is usually used as food additive, antioxidant and preservative.

You should be cautious while dealing with this chemical. It is harmful if swallowed, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Avoid contact with skin, and wear suitable gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
(3)InChIKey: NRPKURNSADTHLJ-UHFFFAOYAL

The toxicity data is as follows: