Showing Compound Diethyl D-malate (FDB019933)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:41 UTC

Update date

2018-05-29 01:44:01 UTC

Primary ID

FDB019933

Secondary Accession Numbers

FDB029757

Chemical Information

FooDB Name

Diethyl D-malate

Description

Diethyl L-malate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on Diethyl L-malate.

CAS Number

7554-28-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester	HMDB
Butanedioic acid, hydroxy-, diethyl ester	HMDB
Diethyl (1)-malate	HMDB
Diethyl D-malate	manual
Diethyl D-malic acid	Generator
Diethyl hydroxybutanedioate	HMDB
Diethyl hydroxybutanoate	HMDB
Diethyl L-malic acid	Generator
Diethyl malate	HMDB
Diethyl malate, (+-)-isomer	MeSH, HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	96.5 g/L	ALOGPS
logP	0.34	ALOGPS
logP	-0.11	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	43.91 m³·mol⁻¹	ChemAxon
Polarizability	18.75 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

C8H14O5

IUPAC name

1,4-diethyl 2-hydroxybutanedioate

InChI Identifier

InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

InChI Key

VKNUORWMCINMRB-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)CC(O)C(=O)OCC

Average Molecular Weight

190.1938

Monoisotopic Molecular Weight

190.084123558

Classification

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

malate ester (CHEBI:87368 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp1.4 86-90°	DFC
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	C 50.52%; H 7.42%; O 42.06%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D +10.7 (c, 2.29 in EtOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Diethyl D-malate, non-derivatized, GC-MS Spectrum	splash10-00vl-9200000000-0e2b63fa1358ecc4727d	Spectrum
GC-MS	Diethyl D-malate, non-derivatized, GC-MS Spectrum	splash10-00vl-9200000000-0e2b63fa1358ecc4727d	Spectrum
Predicted GC-MS	Diethyl D-malate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-9800000000-c3cb88ecf650c67efe5e	Spectrum
Predicted GC-MS	Diethyl D-malate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-8920000000-732bc15836f011a383a3	Spectrum
Predicted GC-MS	Diethyl D-malate, 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	splash10-0007-1900000000-815e69499173edb4db80	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-9800000000-b787dba980fd1db16e61	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9200000000-4e46a07b9fd73378c9ca	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-3900000000-f255ae39fead1d6d56dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0075-9800000000-916e9fe90e1aecbe634d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dv-9100000000-c36e5fae8fc58b06cf20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-3900000000-349bf26b0d73cd973a8c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fv-9400000000-2464ee9878c2e2c698a0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0076-9000000000-888ebde00273a66ebeb0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-3900000000-8c2cbe244fa84072171c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fxt-8900000000-7b232d5d7b06aaf439bb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-9100000000-a25e4bfa8d5a0b9203da	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

24197

Pubchem Substance ID

Not Available

ChEBI ID

53781

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DCG74-V:MGL92-V

EAFUS ID

891

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Diethyl D-malate (FDB019933)

Structure for FDB019933 (Diethyl D-malate)