ContaminantDB: DIETHYL SEBACATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:46 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005334

Identification

Common Name

DIETHYL SEBACATE

Class

Small Molecule

Description

Diethyl decanedioate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₄H₂₆O₄

Average Molecular Mass

258.354 g/mol

Monoisotopic Mass

258.183 g/mol

CAS Registry Number

110-40-7

IUPAC Name

1,10-diethyl decanedioate

Traditional Name

diethyl sebacate

SMILES

CCOC(=O)CCCCCCCCC(=O)OCC

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

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
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

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	0.029 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	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)	splash10-0g0b-9400000000-461f319ea5dff51a00d5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0g0b-9400000000-461f319ea5dff51a00d5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-6910000000-a33d02e073e2de81856a	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	splash10-0a4i-0190000000-5d9bc606e996594097ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-4960000000-62c379c5fd037cfcce4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9300000000-9558e887426aea63515e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1090000000-3d656b7bcd9e468170a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bta-5490000000-22c789e113c5309117de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-9410000000-778ba28ba0d0bf2d7090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-d62a36ece073115f087b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1590000000-f52bca26d3f14d91326c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-4910000000-9f6914d951b89d22eb67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0490000000-9bad1ea218a1d8cee874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9630000000-20b50f6e95d1cb68c10b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-9000000000-77010d32b8b741f936a4	Spectrum