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

Reported in EPA TSCA Inventory.

The Dodecyl gallate, with the CAS registry number 1166-52-5 and EINECS registry number 214-620-6, has the systematic name of dodecyl 3,4,5-trihydroxybenzoate. It is the ester of dodecanol and gallic acid, and the molecular formula is C₁₉H₃₀O₅. It is a kind of white to cream powder, and belongs to the product category of Aromatic Esters. It is an air sensitive chemcial, and should be stored at 0-6 °C.

The physical properties of Dodecyl gallate are as following: (1)ACD/LogP: 7.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.38; (4)ACD/LogD (pH 7.4): 7.24; (5)ACD/BCF (pH 5.5): 238775.5; (6)ACD/BCF (pH 7.4): 173417.66; (7)ACD/KOC (pH 5.5): 245779.61; (8)ACD/KOC (pH 7.4): 178504.59; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 94.63 cm³; (15)Molar Volume: 304.1 cm³; (16)Polarizability: 37.51×10^-24cm³; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.112 g/cm³; (19)Flash Point: 180.3 °C; (20)Enthalpy of Vaporization: 82.5 kJ/mol; (21)Boiling Point: 521.7 °C at 760 mmHg; (22)Vapour Pressure: 1.67E-11 mmHg at 25°C.

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

You should be cautious while dealing with this chemical. It 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(OCCCCCCCCCCCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
(3)InChIKey: RPWFJAMTCNSJKK-UHFFFAOYAC

The toxicity data is as follows: