Showing Compound Diethyl maleate (FDB029781)

Record Information

Version

1.0

Creation date

2011-10-02 06:37:53 UTC

Update date

2017-03-11 23:01:12 UTC

Primary ID

FDB029781

Secondary Accession Numbers

FDB017992

Chemical Information

FooDB Name

Diethyl maleate

Description

Diethyl fumarate, also known as anti-psoriaticum or diethyl maleic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Diethyl fumarate.

CAS Number

623-91-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Butenedioate (2Z)-, dimethyl ester	Generator
2-Butenedioic acid (2E)-, 1,4-diethyl ester	HMDB
2-Butenedioic acid (2E)-, diethyl ester	HMDB
2-Butenedioic acid (2Z)-, dimethyl ester	ChEBI
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

Showing 1 to 10 of 29 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H12O4

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

172.1785

Monoisotopic Molecular Weight

172.073558872

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9300000000-beca5d278a0d16ecf73b	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-0f92-9600000000-7044fd2900eb33b94df7	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9700000000-b8b2e754c193242cc346	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9400000000-1575d42a342b7e2bc810	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-004j-9300000000-83beca9d9c20ad1ddc25	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9400000000-d825de440937576c6f5c	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9300000000-beca5d278a0d16ecf73b	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-0f92-9600000000-7044fd2900eb33b94df7	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9700000000-b8b2e754c193242cc346	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9400000000-1575d42a342b7e2bc810	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-004j-9300000000-83beca9d9c20ad1ddc25	Spectrum
GC-MS	Diethyl fumarate, non-derivatized, GC-MS Spectrum	splash10-002b-9400000000-d825de440937576c6f5c	Spectrum
Predicted GC-MS	Diethyl fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-9200000000-8e1f11a516bd083261fb	Spectrum
Predicted GC-MS	Diethyl fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Diethyl fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-cf5c554e39e58beadb90	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009b-9700000000-1fb886bc65257e0241af	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-009b-9100000000-06f7a2010bbcfdbe62ba	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-2900000000-407d826921c885f93c39	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-9800000000-219e102f8184a4d01de6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-868b95ec3f16141a4b06	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-7900000000-cd53f73918f682c929bb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-9100000000-efdb7d5f6138e08335e2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ba-9000000000-b9952481740a6f8f40c0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6900000000-ebc0c8b10e9b1626b07e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9100000000-c4c7d5fcaeea78b6fb93	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-8f298320469ba3df32c7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5271566

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

5271566

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Diethyl maleate (FDB029781)

Structure for FDB029781 (Diethyl maleate)