Monohydroxyisononyl Phthalate

Catalog:	BB059020
Product Name:	Monohydroxyisononyl Phthalate
Synonyms:	2-(1-Hydroxy-7-methyloctoxy)carbonylbenzoate; monohydroxyisononyl phthalate; 1,2-Benzenedicarboxylic acid, mono(hydroxyisononyl) ester

Technical Data

IUPAC Name:	2-(1-hydroxy-7-methyloctoxy)carbonylbenzoate
Description:	Monohydroxyisononyl Phthalate is a metabolite of Dibutyl phthalate (DBP) (D429495), which is widely used in consumer products.
Molecular Weight:	308.37
Molecular Formula:	C17H24O5
Canonical SMILES:	CC(C)CCCCCC(O)OC(=O)C1=CC=CC=C1C(=O)[O-]
InChI:	InChI=1S/C17H24O5/c1-12(2)8-4-3-5-11-15(18)22-17(21)14-10-7-6-9-13(14)16(19)20/h6-7,9-10,12,15,18H,3-5,8,11H2,1-2H3,(H,19,20)/p-1
InChI Key:	VBGYBXWEUOJCFY-UHFFFAOYSA-M
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly, Sonicated)
Appearance:	Colorless to Off-White Thick Oil to Sticky Solid
Storage:	4°C
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:	347
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	307.15454883
Formal Charge:	-1
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	307.15454883
Rotatable Bond Count:	9
Topological Polar Surface Area:	86.7Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	5.1