ContaminantDB: Dimethyl ether

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

Record Information

Version

1.0

Creation Date

2014-09-08 02:41:47 UTC

Update Date

2016-11-09 01:09:11 UTC

Accession Number

CHEM003622

Identification

Common Name

Dimethyl ether

Class

Small Molecule

Description

Dimethyl ether (DME), also known as methoxymethane, is the organic compound with the formula CH3OCH3. The simplest ether, it is a colourless gas that is a useful precursor to other organic compounds and an aerosol propellant.

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins

Contaminant Type

Aerosol Spray Component
Ether
Household Toxin
Industrial/Workplace Toxin
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(CH3)2O	ChEBI
CH3-O-CH3	ChEBI
Dimethyl oxide	ChEBI
DME	ChEBI
Methoxymethane	ChEBI
Methyl ether	ChEBI
Oxybismethane	ChEBI

Chemical Formula

C₂H₆O

Average Molecular Mass

46.068 g/mol

Monoisotopic Mass

46.042 g/mol

CAS Registry Number

115-10-6

IUPAC Name

methoxymethane

Traditional Name

methyl ether

SMILES

COC

InChI Identifier

InChI=1S/C2H6O/c1-3-2/h1-2H3

InChI Key

LCGLNKUTAGEVQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ether (CHEBI:28887 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Actin Cytoskeleton
Cell junction
Cell surface
Centrosome
Cytoplasm
Cytoskeleton
Cytosol
Dendritic Process
Endocytic Vesicle
Endoplasmic reticulum
Extracellular
Extracellular matrix
Membrane Fraction
Microsome
Microtubule
Mitochondrial Membrane
Mitochondrion
Nerve Fiber
Peroxisome
Plasma Membrane
Sarcoplasmic Reticulum
Soluble Fraction
Tubulin

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Apoptosis	Not Available	map04210
Quinolines	Not Available	Not Available
Cell cycle	Not Available	map04110
Metabolic Pathways	Not Available	Not Available
Tyrosine Metabolism	SMP00006	map00350
Anti Hiv Agents	Not Available	Not Available
Pentose Phosphate Pathway	SMP00031	map00030
Penicillins	Not Available	Not Available
Influenza a	Not Available	map05164
Gastric acid secretion	Not Available	map04971
Endocytosis	Not Available	map04144
Antiviral Agents	Not Available	Not Available
Antifungal Agents	Not Available	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	226 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	0.12	ChemAxon
logS	0.69	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	13.01 m³·mol⁻¹	ChemAxon
Polarizability	5.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-0853e04102244be87ba2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-1479479074fc7fd1a4ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-539a3f7a3490f0e84eed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-539a3f7a3490f0e84eed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-41d9d2c2b5a6b7a9c68a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-db898bcedaee4c1a88a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-60c29ca5f0d8e1724e10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f2fac747ac3ca98d52ec	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-7e5d8369f2a864f62df8	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0062107

FooDB ID

FDB006938

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dimethyl_ether

Chemspider ID

Not Available

ChEBI ID

28887

PubChem Compound ID

8254

Kegg Compound ID

C11144

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16348771

Dimethyl ether (CHEM003622)

Structure for CHEM003622: Dimethyl ether