1,2,4-Benzenetricarboxylic Acid 1,2-Bis(2-ethylhexyl) Ester - CAS 63468-09-7

Catalog:	BB073949
Product Name:	1,2,4-Benzenetricarboxylic Acid 1,2-Bis(2-ethylhexyl) Ester
CAS:	63468-09-7
Synonyms:	1,2,4-Benzenetricarboxylic Acid 1,2-Bis(2-ethylhexyl) Ester; 3,4-bis(2-ethylhexoxycarbonyl)benzoic acid; 3,4-Bis{[(2-ethylhexyl)oxy]carbonyl}benzoic acid; Benzene-1,2,5-tricarboxylic acid 1,2-bis(2-ethylhexyl) ester

Technical Data

IUPAC Name:	3,4-bis(2-ethylhexoxycarbonyl)benzoic acid
Description:	1,2,4-Benzenetricarboxylic Acid 1,2-Bis(2-ethylhexyl) Ester is an analog of Trioctyl Trimellitate (T804400) which is a plasticizer that was evaluated for endocrine disrupting activities through estrogen receptor alpha binding assay.
Molecular Weight:	434.57
Molecular Formula:	C25H38O6
Canonical SMILES:	CCCCC(CC)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OCC(CC)CCCC
InChI:	InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)21-14-13-20(23(26)27)15-22(21)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)
InChI Key:	UVGGJHWAFDJNPJ-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Colourless to Yellow Oil
Storage:	4°C
References:	Riddick, W. J. Coating. Technol., 55, 57 (1983); Ito, R., et al. Int. J. Pharma., 360, 91 (2008); Ohashi, A., et al. J. Artific. Organs., 8, 252 (2005).

Complexity:	546
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	434.26683893
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	434.26683893
Rotatable Bond Count:	17
Topological Polar Surface Area:	89.9Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	7