PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER

The CAS registry number of 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester is 4376-20-9. The IUPAC name is 2-(2-ethylhexoxycarbonyl)benzoic acid. Its EINECS registry number is 224-477-1. In addition, the molecular formula is C₁₆H₂₂O₄ and the molecular weight is 278.34. It is a kind of clear colorless to cloudy white viscous liquid and insoluble in water. And it should be stored in a cool, ventilated and dry place.The 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Physical properties about 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester are:
(1)ACD/LogP:4.541; (2) # of Rule of 5 Violations:0; (3)ACD/LogD (pH 5.5):2.45; (4)ACD/LogD (pH 7.4):1.45; (5)ACD/BCF (pH 5.5):13.47; (6)ACD/BCF (pH 7.4):1.33; (7)ACD/KOC (pH 5.5):56.95; (8)ACD/KOC (pH 7.4): 5.64; (9)#H bond acceptors:4; (10)#H bond donors:1; (11)#Freely Rotating Bonds:9; (12)Index of Refraction:1.517; (13)Molar Refractivity:77.345 cm3; (14)Molar Volume:255.78 cm3; (15) Polarizability:30.662 10-24cm3; (16)Surface Tension:41.7379989624023 dyne/cm; (17)Density:1.088 g/cm3; (18)Flash Point:144.085 °C; (19)Enthalpy of Vaporization:69.697 kJ/mol; (20)Boiling Point:408.89 °C at 760 mmHg; (21)Vapour Pressure:0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OCC(CC)CCCC)c1ccccc1C(=O)O;
(2)Std. InChI:InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);
(3)Std. InChIKey:DJDSLBVSSOQSLW-UHFFFAOYSA-N.

The toxicity data of 1,2-Benzenedicarboxylic acid mono(2-ethylhexyl) ester is as follows: