Showing Compound Diethyl succinate (FDB012012)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:57 UTC

Update date

2019-11-26 03:05:58 UTC

Primary ID

FDB012012

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethyl succinate

Description

Diethyl succinate 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 succinate.

CAS Number

123-25-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Diethyl ester of butanedioic acid	biospider
Succinate diethyl ester	Generator

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

Chemical Formula

C8H14O4

IUPAC name

1,4-diethyl butanedioate

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

Isomeric SMILES

CCOC(=O)CCC(=O)OCC

Average Molecular Weight

174.1944

Monoisotopic Molecular Weight

174.089208936

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

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 55.16%; H 8.10%; O 36.74%	DFC
Melting Point	Mp -21°	DFC
Boiling Point	Bp15 105°	DFC
Experimental Water Solubility	19.1 mg/mL at 25 oC	EPA
Experimental logP	1.20	CATZ,P & FRIEND,D (1989)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 1.04	DFC
Refractive Index	n20D 1.4201	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-004i-6900000000-91b4bd8842569eab361f	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0fb9-6900000000-7c630102d002ffd92fa9	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0ufr-5900000000-447fd91aad895684276e	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0fb9-6900000000-940ba7631d979c2aaa49	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-004i-6900000000-91b4bd8842569eab361f	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0fb9-6900000000-7c630102d002ffd92fa9	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0ufr-5900000000-447fd91aad895684276e	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0fb9-6900000000-940ba7631d979c2aaa49	Spectrum
GC-MS	Diethyl succinate, non-derivatized, GC-MS Spectrum	splash10-0ufr-3900000000-7f6aa2df583c7cd0c94b	Spectrum
Predicted GC-MS	Diethyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fb9-9700000000-0513cf8f1fe77b0ed5af	Spectrum
Predicted GC-MS	Diethyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-91c46e82328c3fe47ad9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-98c4790a0a7938d84e5b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9100000000-64c2e21d9f9b1063a9a4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-8900000000-666ceb07119104eed97a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-7900000000-cefa399217e8e3a20487	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-b1f0be6edc02308e2cf0	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-7c0b11b197a1f93dfa39	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004s-8900000000-83fc620612da3d1c067f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0571-9100000000-b25194b84647b74001b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-2900000000-30765b159461667846d4	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0092-8900000000-cfb7037b49667188b454	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-44495c741511a36e6b58	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fb9-3900000000-4b50fb0509e11b2802c9	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umj-9700000000-75cd91ea8a37bec260cc	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fs-9100000000-57d3f3e93c4ab17eb6ff	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-6900000000-e4d16a891fbf23cbea67	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9100000000-c390ad33e07af6ecd735	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-8dcd782d35b36f7a0d1a	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13865630

ChEMBL ID

CHEMBL369243

KEGG Compound ID

Not Available

Pubchem Compound ID

31249

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33838

CRC / DFC (Dictionary of Food Compounds) ID

CBG32-P:HCM70-N

EAFUS ID

899

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

123-25-1

GoodScent ID

rw1018871

SuperScent ID

31249

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
wine	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
chocolate	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apple	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.
apricot	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cranberry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
grape	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
cooked	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Diethyl succinate (FDB012012)

Structure for FDB012012 (Diethyl succinate)