ContaminantDB: Dimethyl adipate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:20:05 UTC

Update Date

2026-04-17 18:03:18 UTC

Accession Number

CHEM003825

Identification

Common Name

Dimethyl adipate

Class

Small Molecule

Description

Dimethyl adipate is a solvent and diluent for flavouring agents [CCD].

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Flavouring Agent
Food Toxin
Household Toxin
Industrial/Workplace Toxin
Metabolite
Organic Compound
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethyl hexanedioate	Kegg
Dimethyl hexanedioic acid	Generator
Dimethyl adipic acid	Generator

Chemical Formula

C₈H₁₄O₄

Average Molecular Mass

174.196 g/mol

Monoisotopic Mass

174.089 g/mol

CAS Registry Number

627-93-0

IUPAC Name

1,6-dimethyl hexanedioate

Traditional Name

dimethyl adipate

SMILES

COC(=O)CCCCC(=O)OC

InChI Identifier

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

InChI Key

UDSFAEKRVUSQDD-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

fatty acid methyl ester (CHEBI:34715 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	8 °C
Boiling Point	Not Available
Solubility	Insoluble

Predicted Properties

Property	Value	Source
Water Solubility	6.43 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.78	ChemAxon
logS	-1.4	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	42.28 m³·mol⁻¹	ChemAxon
Polarizability	18.42 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)	splash10-0btc-9400000000-ff42d8fa8b333380c410	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0kfx-8900000000-55876dab8f079343657f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bt9-9200000000-64a124ca503b64075ea6	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0900000000-74712c93603b5899eeb9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08fu-6900000000-b48f5dd13c2361fa456d	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-0900000000-632312a1cd44084b9347	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ntc-9500000000-f9e3777f40aee78bcb58	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08fu-9700000000-533cdf131d0e41342a94	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0btc-9400000000-ff42d8fa8b333380c410	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0kfx-8900000000-55876dab8f079343657f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bt9-9200000000-64a124ca503b64075ea6	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0900000000-74712c93603b5899eeb9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08fu-6900000000-b48f5dd13c2361fa456d	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-0900000000-632312a1cd44084b9347	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ntc-9500000000-f9e3777f40aee78bcb58	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08fu-9700000000-533cdf131d0e41342a94	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvr-9700000000-dbbdd616faa195f1751f	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	splash10-004l-0900000000-eb4333ce7745db71b278	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-3900000000-3c1cb7aa659ee41c8b62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-9100000000-2d578f55f342352adf85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-e32bb28e91a48f33b377	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-88015122bdbd3f3d80aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xx-9600000000-260e69429d3d6d58adfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00nf-4900000000-ac1cc3e11c7f7cd68ee6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0awj-9200000000-59ae77447d905c63779e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6f6f281247e7e134ce77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ec-2900000000-7c96c622fc2cf801d30a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-6900000000-3f5d27ca9f3533ea93e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-07c3c8d20c60e51d35a4	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0bt9-9600000000-c673bbda4771d079d916	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum