Mono-8-hydroxyoctyl Phthalate - CAS 856869-58-4

Catalog:	BB076292
Product Name:	Mono-8-hydroxyoctyl Phthalate
CAS:	856869-58-4
Synonyms:	1,2-Benzenedicarboxylic Acid 1-(8-hydroxyoctyl) Ester

Technical Data

IUPAC Name:	2-(8-hydroxyoctoxycarbonyl)benzoate
Description:	Mono-8-hydroxyoctyl Phthalate is a metabolite of phthalate which is widely used in consumer products.
Molecular Weight:	294.34
Molecular Formula:	C16H22O5
Canonical SMILES:	C1=CC=C(C(=C1)C(=O)[O-])C(=O)OCCCCCCCCO
InChI:	InChI=1S/C16H22O5/c17-11-7-3-1-2-4-8-12-21-16(20)14-10-6-5-9-13(14)15(18)19/h5-6,9-10,17H,1-4,7-8,11-12H2,(H,18,19)/p-1
InChI Key:	CKASXCCQWJHYCJ-UHFFFAOYSA-M
References:	Silva, M., et al. Arch. Toxicol., 77, 561 (2003), Silva, M., et al. Toxicology, 210, 123 (2005), Silva, M., et al. J. Anal. Toxicol., 29, 819, (2005),.

Complexity:	310
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	293.13889877
Formal Charge:	-1
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	293.13889877
Rotatable Bond Count:	10
Topological Polar Surface Area:	86.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4