Showing Compound Diethyl decanedioate (FDB020162)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:50 UTC

Update date

2015-07-21 06:43:10 UTC

Primary ID

FDB020162

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethyl decanedioate

Description

Diethyl decanedioate 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 small amount of articles have been published on Diethyl decanedioate.

CAS Number

110-40-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Diethyl decanedioic acid	Generator
Bisoflex des	HMDB
Decanedioic acid, 1,10-diethyl ester	HMDB
Decanedioic acid, diethyl ester	HMDB
Decanedioic acid,diethyl ester	HMDB
Diethyl 1,10-decanedioate	HMDB
Diethyl 1,8-octanedicarboxylate	HMDB
Diethyl sebacate	HMDB
Diethyl sebecate	HMDB
Ethyl sebacate	HMDB, MeSH
FEMA 2376	HMDB
Sebacic acid diethyl ester	HMDB, MeSH
Sebacic acid, diethyl ester	HMDB
1,10-Diethyl decanedioic acid	Generator
Diethyl decanedioate	MeSH
Ethyl sebacate (van)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.22	ALOGPS
logP	3.27	ChemAxon
logS	-3.9	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	13	ChemAxon
Refractivity	70.18 m³·mol⁻¹	ChemAxon
Polarizability	31.02 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

C14H26O4

IUPAC name

1,10-diethyl decanedioate

InChI Identifier

InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3

InChI Key

ONKUXPIBXRRIDU-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)CCCCCCCCC(=O)OCC

Average Molecular Weight

258.3538

Monoisotopic Molecular Weight

258.18310932

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
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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 65.09%; H 10.14%; O 24.77%	DFC
Melting Point	Mp 5°	DFC
Boiling Point	Bp10 172-174°	DFC
Experimental Water Solubility	0.08 mg/mL at 20 oC	STEPHEN,H & STEPHEN,T (1963)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d15 0.96	DFC
Refractive Index	n15D 1.4367	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Diethyl decanedioate, non-derivatized, GC-MS Spectrum	splash10-0g0b-9400000000-461f319ea5dff51a00d5	Spectrum
GC-MS	Diethyl decanedioate, non-derivatized, GC-MS Spectrum	splash10-0g0b-9400000000-461f319ea5dff51a00d5	Spectrum
Predicted GC-MS	Diethyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004r-6910000000-a33d02e073e2de81856a	Spectrum
Predicted GC-MS	Diethyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Diethyl decanedioate, 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	splash10-0a4i-0190000000-5d9bc606e996594097ec	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-4960000000-62c379c5fd037cfcce4d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9300000000-9558e887426aea63515e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1090000000-3d656b7bcd9e468170a3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bta-5490000000-22c789e113c5309117de	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-9410000000-778ba28ba0d0bf2d7090	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-d62a36ece073115f087b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1590000000-f52bca26d3f14d91326c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-4910000000-9f6914d951b89d22eb67	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0490000000-9bad1ea218a1d8cee874	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9630000000-20b50f6e95d1cb68c10b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-9000000000-77010d32b8b741f936a4	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7758

ChEMBL ID

CHEMBL1884461

KEGG Compound ID

Not Available

Pubchem Compound ID

8049

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40429

CRC / DFC (Dictionary of Food Compounds) ID

BFT20-O:MLK03-Z

EAFUS ID

898

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

rw1029491

SuperScent ID

8049

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
melon	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
quince	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.