ContaminantDB: Diethylphthalate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-11-21 20:30:26 UTC

Update Date

2016-11-21 20:30:26 UTC

Accession Number

CHEM055755

Identification

Common Name

Diethylphthalate

Class

Small Molecule

Description

The diethyl ester of benzene-1,2-dicarboxylic acid.

Contaminant Sources

Sludge Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid diethyl ester	ChEBI
1,2-Diethyl phthalate	ChEBI
DEP	ChEBI
Diethyl 1,2-benzenedicarboxylate	ChEBI
Diethyl benzene-1,2-dicarboxylate	ChEBI
Diethyl O-phthalate	ChEBI
Ethyl phthalate	ChEBI
O-Benzenedicarboxylic acid diethyl ester	ChEBI
O-Bis(ethoxycarbonyl)benzene	ChEBI
Phthalic acid diethyl ester	ChEBI
Phthalsaeurediaethylester	ChEBI
1,2-Benzenedicarboxylate diethyl ester	Generator
1,2-Diethyl phthalic acid	Generator
Diethyl 1,2-benzenedicarboxylic acid	Generator
Diethyl benzene-1,2-dicarboxylic acid	Generator
Diethyl O-phthalic acid	Generator
Ethyl phthalic acid	Generator
O-Benzenedicarboxylate diethyl ester	Generator
Phthalate diethyl ester	Generator
Diethyl phthalate	Generator
Diethyl phthalic acid	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Mass

222.237 g/mol

Monoisotopic Mass

222.089 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,2-diethyl benzene-1,2-dicarboxylate

Traditional Name

diethyl phthalate

SMILES

CCOC(=O)C1=CC=CC=C1C(=O)OCC

InChI Identifier

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

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ethyl ester (CHEBI:34698 )
diester (CHEBI:34698 )
phthalate ester (CHEBI:34698 )
Phthalates (C14175 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.69	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.61 m³·mol⁻¹	ChemAxon
Polarizability	23.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-1900000000-503cf95871c5904aff71	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0930000000-7086cd5850c044d82e6a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-1900000000-4412971f705146d2fd1f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-0910000000-3da30560fd9393855d42	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0900000000-417398cedfbfc7e8f2c4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-1900000000-40ef56b72df55d26c8ce	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-1900000000-503cf95871c5904aff71	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0930000000-7086cd5850c044d82e6a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-1900000000-4412971f705146d2fd1f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-0910000000-3da30560fd9393855d42	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0900000000-417398cedfbfc7e8f2c4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-1900000000-40ef56b72df55d26c8ce	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4900000000-95f8663192d5c11641bb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00di-7950000000-17006e6795e6cbb4bcf7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00di-9810000000-2c960e7f0228478b0576	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00di-9600000000-4bf131a7544bb092312a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00di-9400000000-2a69601f610fdcd4f477	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00di-9200000000-19d7f94c7af5b78aca58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0100-9100000000-744178d47d141e29f10c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-9000000000-c4fa127cbd14a64144de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-9000000000-136161f75c32091bf180	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004j-0900000000-8845fcd110c6da94d554	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-70f0da44ec73bc26362c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-a7761aec74b20d2eb58d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-f41b5fc7349bff165407	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-006t-1900000000-fea3964d97a7809c1bcf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00xs-4900000000-ac8b2ce4bcb6a6724cf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-9200000000-4d7079f620d5ad4e4a28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-9000000000-06f59bdd387a43c56886	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-9000000000-23fb179d6576972a10d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-adbdc25fa7d0fdb4f868	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-3a6c7d7f9113fed59174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0590000000-19c4c903328f99b0457d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ba-0930000000-1634c3a90c28e33287ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-3900000000-e4a1aeacabe307c97572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-6eb1e81609a1c2b23bf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2960000000-3743338637ef15aafeea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0092-4900000000-9ae1ef130a13535ace14	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-2900000000-c0f3a0df2bad7bb63a1a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum