Showing Compound Methylether (FDB006938)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:22 UTC

Update date

2019-11-26 03:01:22 UTC

Primary ID

FDB006938

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methylether

Description

Methylether, also known as dme or methoxymethane, is a member of the class of compounds known as dialkyl ethers. Dialkyl ethers are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Methylether is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methylether can be found in rosemary, which makes methylether a potential biomarker for the consumption of this food product.

CAS Number

115-10-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(CH3)2O	ChEBI
CH3-O-CH3	ChEBI
Demeon d	biospider
Dimehtylether	biospider
Dimethyl ether	biospider
Dimethyl ether [UN1033] [Flammable gas]	biospider
Dimethyl oxide	ChEBI
DME	ChEBI
Dymel	biospider
Dymel a	biospider

Showing 1 to 10 of 19 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C2H6O

IUPAC name

methoxymethane

InChI Identifier

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

InChI Key

LCGLNKUTAGEVQW-UHFFFAOYSA-N

Isomeric SMILES

COC

Average Molecular Weight

46.0684

Monoisotopic Molecular Weight

46.041864814

Classification

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 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	0.10	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	46 mg/mL at 25 oC	HINE,J & MOOKERJEE,PK (1975)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	-141.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-7e5d8369f2a864f62df8	2014-09-20	View Spectrum
GC-MS	Methylether, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-0853e04102244be87ba2	Spectrum
Predicted GC-MS	Methylether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9000000000-1479479074fc7fd1a4ac	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-539a3f7a3490f0e84eed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-539a3f7a3490f0e84eed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-41d9d2c2b5a6b7a9c68a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-db898bcedaee4c1a88a9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-60c29ca5f0d8e1724e10	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f2fac747ac3ca98d52ec	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CCl₄, experimental)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C11144

Pubchem Compound ID

8254

Pubchem Substance ID

Not Available

ChEBI ID

28887

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

METHYL-ETHER

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

Not Available

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

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Food	Content Range	Average	Reference

Rosemary	Expected but not quantified	Not Available	DUKE

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Methylether (FDB006938)

Structure for FDB006938 (Methylether)