ContaminantDB: DIETHYL SUCCINATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:47 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005335

Identification

Common Name

DIETHYL SUCCINATE

Class

Small Molecule

Description

Diethyl succinate is a flavour 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 succinic acid	Generator
Butanedioic acid, diethyl ester	HMDB
Diethyl butanedioate	HMDB
Diethyl butanoate	HMDB
Diethyl ester OF butanedioic acid	HMDB
Ethyl succinate	HMDB
Succinic acid, diethyl ester	HMDB
1,4-Diethyl butanedioic acid	Generator
Diethyl succinate	MeSH

Chemical Formula

C₈H₁₄O₄

Average Molecular Mass

174.194 g/mol

Monoisotopic Mass

174.089 g/mol

CAS Registry Number

123-25-1

IUPAC Name

1,4-diethyl butanedioate

Traditional Name

diethyl succinate

SMILES

CCOC(=O)CCC(=O)OCC

InChI Identifier

InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3

InChI Key

DKMROQRQHGEIOW-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	16.7 g/L	ALOGPS
logP	1.25	ALOGPS
logP	0.61	ChemAxon
logS	-1	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	7	ChemAxon
Refractivity	42.57 m³·mol⁻¹	ChemAxon
Polarizability	18.38 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)	splash10-004i-6900000000-91b4bd8842569eab361f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fb9-6900000000-7c630102d002ffd92fa9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ufr-5900000000-447fd91aad895684276e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fb9-6900000000-940ba7631d979c2aaa49	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-6900000000-91b4bd8842569eab361f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fb9-6900000000-7c630102d002ffd92fa9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ufr-5900000000-447fd91aad895684276e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fb9-6900000000-940ba7631d979c2aaa49	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-9700000000-0513cf8f1fe77b0ed5af	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-91c46e82328c3fe47ad9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-98c4790a0a7938d84e5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9100000000-64c2e21d9f9b1063a9a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-8900000000-666ceb07119104eed97a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-7900000000-cefa399217e8e3a20487	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-b1f0be6edc02308e2cf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-7c0b11b197a1f93dfa39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004s-8900000000-83fc620612da3d1c067f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0571-9100000000-b25194b84647b74001b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-2900000000-30765b159461667846d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0092-8900000000-cfb7037b49667188b454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-44495c741511a36e6b58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fb9-3900000000-4b50fb0509e11b2802c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umj-9700000000-75cd91ea8a37bec260cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fs-9100000000-57d3f3e93c4ab17eb6ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-6900000000-e4d16a891fbf23cbea67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9100000000-c390ad33e07af6ecd735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-8dcd782d35b36f7a0d1a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum