Mono(3-methylpentyl) Phthalate - CAS 106636-65-1

Catalog:	BB076298
Product Name:	Mono(3-methylpentyl) Phthalate
CAS:	106636-65-1
Synonyms:	1,2-Benzenedicarboxylic Acid 1-(3-Methylpentyl) Ester; 1,2-Benzenedicarboxylic Acid Mono(3-methylpentyl) Ester

Technical Data

IUPAC Name:	2-(3-methylpentoxycarbonyl)benzoic acid
Description:	Mono(3-methylpentyl) Phthalate, is a phthalate monoester, which can be used as plasticizers (substances added to plastics to increase their flexibility, transparency, durability, and longevity). It has been also shown to have effects on peroxisomal fatty acid b-oxidation in rats.
Molecular Weight:	250.29
Molecular Formula:	C14H18O4
Canonical SMILES:	CCC(C)CCOC(=O)C1=CC=CC=C1C(=O)O
InChI:	InChI=1S/C14H18O4/c1-3-10(2)8-9-18-14(17)12-7-5-4-6-11(12)13(15)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChI Key:	HFVPVWMVRZNFOP-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Colourless to Off-White Thick Oil to Solid
Storage:	4°C, Inert atmosphere
References:	Peterson, J.C., et al. Int. J. Envrion. Anal. Chem., 18, 237 (1984); Gharagheizi, F., et al. Indust. Engin. Chem. Res., 49, 12685 (2010); Lake, B. G., et al. Arch. Toxic. Supplem., 9, 386 (1986).

Complexity:	288
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.12050905
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	250.12050905
Rotatable Bond Count:	7
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4