ContaminantDB: Diethyl Maleate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:17:24 UTC

Update Date

2016-11-09 01:14:08 UTC

Accession Number

CHEM010145

Identification

Common Name

Diethyl Maleate

Class

Small Molecule

Description

A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10degreeC) with boiling point 220degreeC at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Butenedioic acid (2Z)-, dimethyl ester	ChEBI
Maleic acid, diethyl ester	ChEBI
2-Butenedioate (2Z)-, dimethyl ester	Generator
Maleate, diethyl ester	Generator
Diethyl fumaric acid	Generator
2-Butenedioic acid (2E)-, 1,4-diethyl ester	HMDB
2-Butenedioic acid (2E)-, diethyl ester	HMDB
2-Butenedioic acid (e)-, diethyl ester	HMDB
2-Butenedioic acid (e)-, diethyl ester (9ci)	HMDB
2-Butenedioic acid(e)-,diethyl ester	HMDB
Anti-psoriaticum	HMDB
Diethyl (2E)-2-butenedioate	HMDB
Diethyl (2E)-but-2-enedioate	HMDB
Diethyl ester OF (e)-2-butenedioic acid	HMDB
Diethyl ester(2E)-2-butenedioic acid	HMDB
Diethyl ester(e)-2-butenedioic acid	HMDB
Diethylester kyseliny fumarove	HMDB
Ethyl fumarate	HMDB
Ethyl maleate	HMDB
Fumaric acid, diethyl ester	HMDB
Fumaric acid, diethyl ester (8ci)	HMDB
trans-2-Butenedioic acid diethyl ester	HMDB
Diethyl maleic acid	HMDB
Diethylmaleate	HMDB
Maleic acid, ethyl ester	HMDB
Diethyl maleic acid diester	HMDB
Maleic acid diethyl ester	HMDB
Ethyl hydrogen maleate	HMDB
Monoethyl maleate	HMDB

Chemical Formula

C₈H₁₂O₄

Average Molecular Mass

172.179 g/mol

Monoisotopic Mass

172.074 g/mol

CAS Registry Number

141-05-9

IUPAC Name

1,4-diethyl (2Z)-but-2-enedioate

Traditional Name

diethyl maleate

SMILES

CCOC(=O)\C=C/C(=O)OCC

InChI Identifier

InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-

InChI Key

IEPRKVQEAMIZSS-WAYWQWQTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethyl ester (CHEBI:68508 )
maleate ester (CHEBI:68508 )

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	2.9 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.43	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-6.5	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	43.64 m³·mol⁻¹	ChemAxon
Polarizability	17.11 Å³	ChemAxon
Number of Rings	0	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-9300000000-beca5d278a0d16ecf73b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f92-9600000000-7044fd2900eb33b94df7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9700000000-b8b2e754c193242cc346	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9400000000-1575d42a342b7e2bc810	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-9300000000-83beca9d9c20ad1ddc25	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9400000000-d825de440937576c6f5c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9300000000-beca5d278a0d16ecf73b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f92-9600000000-7044fd2900eb33b94df7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9700000000-b8b2e754c193242cc346	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9400000000-1575d42a342b7e2bc810	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-9300000000-83beca9d9c20ad1ddc25	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002b-9400000000-d825de440937576c6f5c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9200000000-8e1f11a516bd083261fb	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-cf5c554e39e58beadb90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009b-9700000000-1fb886bc65257e0241af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-009b-9100000000-06f7a2010bbcfdbe62ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-2900000000-407d826921c885f93c39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-9800000000-219e102f8184a4d01de6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-868b95ec3f16141a4b06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-7900000000-cd53f73918f682c929bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9100000000-efdb7d5f6138e08335e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ba-9000000000-b9952481740a6f8f40c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6900000000-ebc0c8b10e9b1626b07e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9100000000-c4c7d5fcaeea78b6fb93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-8f298320469ba3df32c7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum