Phthalic Acid Bis(3,7-dimethyloctyl) Ester - CAS 316808-86-3

Catalog:	BB058149
Product Name:	Phthalic Acid Bis(3,7-dimethyloctyl) Ester
CAS:	316808-86-3
Synonyms:	1,2-Benzenedicarboxylic Acid 1,2-Bis(3,7-dimethyloctyl) Ester; 1,2-Benzenedicarboxylic Acid Bis(3,7-dimethyloctyl) Ester

Technical Data

IUPAC Name:	bis(3,7-dimethyloctyl) benzene-1,2-dicarboxylate
Description:	Phthalic Acid Bis(3,7-dimethyloctyl) Ester is a diester derivative of Phthalic Acid (P384480) and can be used as a plasticizer for PVC-type compositions.
Molecular Weight:	446.66
Molecular Formula:	C28H46O4
Canonical SMILES:	CC(C)CCCC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CCCC(C)C
InChI:	InChI=1S/C28H46O4/c1-21(2)11-9-13-23(5)17-19-31-27(29)25-15-7-8-16-26(25)28(30)32-20-18-24(6)14-10-12-22(3)4/h7-8,15-16,21-24H,9-14,17-20H2,1-6H3
InChI Key:	KVZQPXDGIYJYLU-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Colourless Oil
Storage:	4°C
References:	Takeuchi, H., et al. Jpn. Kokai Tokkyo Koho. JPВ 2001002829В AВ 20010109. Jan 9, 2001.

Complexity:	468
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	446.33960994
Formal Charge:	0
Heavy Atom Count:	32
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	446.33960994
Rotatable Bond Count:	18
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	10.4