ContaminantDB: DIMETHYL SUCCINATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:29 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005460

Identification

Common Name

DIMETHYL SUCCINATE

Class

Small Molecule

Description

Dimethyl succinate is found in nuts. Dimethyl succinate is present in roasted filberts. Dimethyl succinate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	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

Chemical Formula

C₆H₁₀O₄

Average Molecular Mass

146.141 g/mol

Monoisotopic Mass

146.058 g/mol

CAS Registry Number

106-65-0

IUPAC Name

1,4-dimethyl butanedioate

Traditional Name

dimethyl succinate

SMILES

COC(=O)CCC(=O)OC

InChI Identifier

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

InChI Key

MUXOBHXGJLMRAB-UHFFFAOYSA-N

Chemical Taxonomy

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

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	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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-066r-9700000000-a5816c939f45d0df9f23	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9500000000-c195fe7b6f9368cc8661	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-5900000000-3fa4f2e4fd1516958b42	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0900000000-0e64cb9a284ec8ab9250	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9400000000-cb3f9b045e51f533a8e0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-8900000000-cbb2443772e2180e08e1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9700000000-a5816c939f45d0df9f23	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9500000000-c195fe7b6f9368cc8661	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-5900000000-3fa4f2e4fd1516958b42	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0900000000-0e64cb9a284ec8ab9250	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9400000000-cb3f9b045e51f533a8e0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-8900000000-cbb2443772e2180e08e1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9300000000-f53fb6e02e43fe5e819a	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	splash10-00kb-1900000000-35f2f0323633fed535ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kk-4900000000-304552701b084e11ba48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-9b9869b242d9b647654c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-cd5f13b968db727393af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-3900000000-548aaf5315b41f088aca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-5d4f47f6c139c1367035	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-7900000000-7433202c380f718fe5aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rx-9100000000-8035f50986337bf2c5f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-73065d3106fcf78ddc63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ku-9500000000-a8267125513f2c41a43a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-7c2cea53e4e4479aa92e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f60a38451d88bbd4eaed	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