ContaminantDB: Dimethoxymethane

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:02:10 UTC

Update Date

2016-11-09 01:13:58 UTC

Accession Number

CHEM009291

Identification

Common Name

Dimethoxymethane

Class

Small Molecule

Description

An acetal that is the dimethyl acetal derivative of formaldehyde.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,4-Dioxapentane	ChEBI
Anesthenyl	ChEBI
Bis(methoxy)methane	ChEBI
Bis(methyloxy)methane	ChEBI
Dimethyl formal	ChEBI
Formal	ChEBI
Formaldehyde dimethyl acetal	ChEBI
Methoxymethyl methyl ether	ChEBI
Methylal	ChEBI
Methylene dimethyl ether	ChEBI
Methylene glycol dimethylether	ChEBI

Chemical Formula

C₃H₈O₂

Average Molecular Mass

76.095 g/mol

Monoisotopic Mass

76.052 g/mol

CAS Registry Number

109-87-5

IUPAC Name

dimethoxymethane

Traditional Name

dimethoxymethane

SMILES

COCOC

InChI Identifier

InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3

InChI Key

NKDDWNXOKDWJAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetal (CHEBI:48341 )
diether (CHEBI:48341 )

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	308 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	0.19	ChemAxon
logS	0.61	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	18.87 m³·mol⁻¹	ChemAxon
Polarizability	8.26 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-a10e21108c33a462d6a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-93e900dcfe7f813b3f1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9000000000-79aaa4c7f62ed66a2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-a9176b804569d0ccd859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-6643813a5ed4bedc15e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9000000000-f28d6860aa731a03b35c	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)

Not Available

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

Not Available

FooDB ID

Not Available

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

Dimethoxymethane

Chemspider ID

Not Available

ChEBI ID

48341

PubChem Compound ID

8020

Kegg Compound ID

Not Available

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=21766121

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24000449

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24148961

Dimethoxymethane (CHEM009291)

Structure for CHEM009291: Dimethoxymethane