Diethyl phthalate - CAS 84-66-2

Catalog:	BB037274
Product Name:	Diethyl phthalate
CAS:	84-66-2
Synonyms:	diethyl benzene-1,2-dicarboxylate

Technical Data

IUPAC Name:	diethyl benzene-1,2-dicarboxylate
Description:	Diethyl phthalate is commonly used as a solvent for many organic molecules and it is also used to bind fragrances and cosmetics.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CCOC(=O)C1=CC=CC=C1C(=O)OCC
InChI:	InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChI Key:	FLKPEMZONWLCSK-UHFFFAOYSA-N
Boiling Point:	296 °C
Melting Point:	-41 °C
Flash Point:	162 °C
Purity:	> 99.0% (GC)
Density:	1.12 g/cm³
Solubility:	Soluble in dichloromethane (slightly), chloroform (sparingly), methanol (sparingly).
Appearance:	Colorless oil
Storage:	Room Temperature
Decomposition:	When heated to decomp it emits acrid smoke and irritating fumes
MDL:	MFCD00009111
LogP:	2.04000
Refractive Index:	1.50
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, strong acids, alkalies.
Vapor Pressure:	1 mm Hg at 227.8 °F ; 5 mm Hg at 285.3° F (NTP, 1992);0.00 mmHg;2.1X10-3 mm Hg at 25 °C;0.002 mmHg;(77°F): 0.002 mmHg

GHS Hazard Statement:	Not Classified
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11014898-B1	Benzothiazepine compounds and their use as bile acid modulators	20201204
US-11033516-B1	Combination therapies with disulfiram	20200918
US-10980756-B1	Methods of treatment	20200316
US-10874687-B1	Highly active compounds against COVID-19	20200227
EP-3842464-A1	Preparation method of catalyst for ethylene polymerization	20191224

PMID	Publication Date	Title	Journal
34181028	20210901	Structure-based virtual screening of CYP1A1 inhibitors: towards rapid tier-one assessment of potential developmental toxicants	Archives of toxicology
33983380	20210803	Genomic and Hormonal Biomarkers of Phthalate-Induced Male Rat Reproductive Developmental Toxicity Part II: A Targeted RT-qPCR Array Approach That Defines a Unique Adverse Outcome Pathway	Toxicological sciences : an official journal of the Society of Toxicology
33316053	20210128	Ovulation is Inhibited by an Environmentally Relevant Phthalate Mixture in Mouse Antral Follicles In Vitro	Toxicological sciences : an official journal of the Society of Toxicology
32518293	20200609	Long term transcriptional and behavioral effects in mice developmentally exposed to a mixture of endocrine disruptors associated with delayed human neurodevelopment	Scientific reports
31199487	20190614	Exposure to an environmentally relevant phthalate mixture during prostate development induces microRNA upregulation and transcriptome modulation in rats	Toxicological sciences : an official journal of the Society of Toxicology

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5