Showing Compound Dimethyl succinate (FDB012011)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:57 UTC

Update date

2019-11-26 03:05:57 UTC

Primary ID

FDB012011

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dimethyl succinate

Description

Dimethyl succinate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Dimethyl succinate.

CAS Number

106-65-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Dimethyl succinic acid	Generator
Succinic acid, dimethyl ester	MeSH
Butanedioic acid, 1,4-dimethyl ester	HMDB
Butanedioic acid, dimethyl ester	HMDB
CH3OC(O)CH2CH2C(O)OCH3	HMDB
DBE-4	HMDB
DBE-4 dibasic ester	HMDB
Dimethyl ester OF succinic acid	HMDB
Dimethylsuccinate	HMDB
FEMA 2396	HMDB
Methyl butanedioate	HMDB
Methyl succinate	HMDB
Succinic acid dimethyl ester	HMDB
1,4-Dimethyl butanedioic acid	Generator
Dimethyl succinate	MeSH
Dimethyl butanedioate	biospider
Dimethyl ester of succinic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	67 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.11	ChemAxon
logS	-0.34	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	5	ChemAxon
Refractivity	33.08 m³·mol⁻¹	ChemAxon
Polarizability	14.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10O4

IUPAC name

1,4-dimethyl butanedioate

InChI Identifier

InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3

InChI Key

MUXOBHXGJLMRAB-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)CCC(=O)OC

Average Molecular Weight

146.1412

Monoisotopic Molecular Weight

146.057908808

Classification

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Dicarboxylic acid or derivatives
Methyl ester
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:

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

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 49.31%; H 6.90%; O 43.79%	DFC
Melting Point	Mp 19°	DFC
Boiling Point	Bp11 80°	DFC
Experimental Water Solubility	1st ed, 5:831]
Experimental logP	0.35	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d184 1.12	DFC
Refractive Index	n20D 1.4197	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-9700000000-a5816c939f45d0df9f23	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-9500000000-c195fe7b6f9368cc8661	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-014i-5900000000-3fa4f2e4fd1516958b42	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-0e64cb9a284ec8ab9250	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-9400000000-cb3f9b045e51f533a8e0	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-8900000000-cbb2443772e2180e08e1	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-9700000000-a5816c939f45d0df9f23	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-9500000000-c195fe7b6f9368cc8661	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-014i-5900000000-3fa4f2e4fd1516958b42	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-0e64cb9a284ec8ab9250	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-9400000000-cb3f9b045e51f533a8e0	Spectrum
GC-MS	Dimethyl succinate, non-derivatized, GC-MS Spectrum	splash10-066r-8900000000-cbb2443772e2180e08e1	Spectrum
Predicted GC-MS	Dimethyl succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-9300000000-f53fb6e02e43fe5e819a	Spectrum
Predicted GC-MS	Dimethyl succinate, 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	splash10-00kb-1900000000-35f2f0323633fed535ae	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kk-4900000000-304552701b084e11ba48	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-9b9869b242d9b647654c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-cd5f13b968db727393af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-3900000000-548aaf5315b41f088aca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-5d4f47f6c139c1367035	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-7900000000-7433202c380f718fe5aa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rx-9100000000-8035f50986337bf2c5f2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-73065d3106fcf78ddc63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ku-9500000000-a8267125513f2c41a43a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-7c2cea53e4e4479aa92e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f60a38451d88bbd4eaed	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13848341

ChEMBL ID

CHEMBL556489

KEGG Compound ID

Not Available

Pubchem Compound ID

7820

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33837

CRC / DFC (Dictionary of Food Compounds) ID

CBG32-P:HCM63-N

EAFUS ID

1033

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

rw1021021

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

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
sweet	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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.