1,4-Butanediol Terephthalate Dibenzyl Ester - CAS 29278-68-0

Catalog:	BB062042
Product Name:	1,4-Butanediol Terephthalate Dibenzyl Ester
CAS:	29278-68-0
Synonyms:	1,4-Butanediol Terephthalate Dibenzyl Ester; 4-O-benzyl 1-O-[4-(4-phenylmethoxycarbonylbenzoyl)oxybutyl] benzene-1,4-dicarboxylate

Technical Data

IUPAC Name:	4-O-benzyl 1-O-[4-(4-phenylmethoxycarbonylbenzoyl)oxybutyl] benzene-1,4-dicarboxylate
Molecular Weight:	566.6
Molecular Formula:	C34H30O8
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=O)OCCCCOC(=O)C3=CC=C(C=C3)C(=O)OCC4=CC=CC=C4
InChI:	InChI=1S/C34H30O8/c35-31(27-13-17-29(18-14-27)33(37)41-23-25-9-3-1-4-10-25)39-21-7-8-22-40-32(36)28-15-19-30(20-16-28)34(38)42-24-26-11-5-2-6-12-26/h1-6,9-20H,7-8,21-24H2
InChI Key:	OENXPCFRFVINBS-UHFFFAOYSA-N
Solubility:	DMSO, hot methanol
Appearance:	White solid

Complexity:	774
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	566.19406791
Formal Charge:	0
Heavy Atom Count:	42
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	566.19406791
Rotatable Bond Count:	17
Topological Polar Surface Area:	105Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.7