3-(2H-Benzotriazolyl)-5-(1,1-di-methylethyl)-4-hydroxy-benzenepropanoic acid octyl esters

The IUPAC name of Benzenepropanoic acid,3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched andlinear alkyl esters is 4-methylhexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.With the CAS registry number 127519-17-9, it is used as UV absorber. The classification codes are TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]; TSCA UVCB.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.57; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.57; (4)ACD/LogD (pH 7.4): 8.56; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 12; (8)Index of Refraction: 1.571; (9)Molar Refractivity: 127.49 cm³; (10)Molar Volume: 387.5 cm³; (11)Polarizability: 50.54×10^-24 cm³; (12)Surface Tension: 40.1 dyne/cm; (13)Enthalpy of Vaporization: 87.42 kJ/mol; (14)Vapour Pressure: 3.69E-13 mmHg at 25°C; (15)Rotatable Bond Count: 11; (16)Tautomer Count: 3; (17)Exact Mass: 437.267842; (18)MonoIsotopic Mass: 437.267842; (19)Topological Polar Surface Area: 77.2; (20)Heavy Atom Count: 32.

When you are using Benzenepropanoic acid,3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched andlinear alkyl esters, please be cautious about it as the following:
It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so people should avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCCCC(C)CC)CCc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2
2. InChI:InChI=1/C26H35N3O3/c1-6-18(2)10-9-15-32-24(30)14-13-19-16-20(26(3,4)5)25(31)23(17-19)29-27-21-11-7-8-12-22(21)28-29/h7-8,11-12,16-18,31H,6,9-10,13-15H2,1-5H3