Record Information
Version1.0
Creation date2010-04-08 22:07:22 UTC
Update date2018-01-25 19:37:12 UTC
Primary IDFDB006938
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylether
DescriptionMethylether, 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 Number115-10-6
Structure
Thumb
Synonyms
SynonymSource
(CH3)2OChEBI
CH3-O-CH3ChEBI
Dimethyl oxideChEBI
DMEChEBI
MethoxymethaneChEBI
Methyl etherChEBI
OxybismethaneChEBI
Demeon dbiospider
Dimehtyletherbiospider
Dimethyl etherbiospider
Dimethyl ether [UN1033] [Flammable gas]biospider
Dymelbiospider
Dymel abiospider
Ether, dimethylbiospider
Ether, methylbiospider
Methane, 1,1'-oxybis-biospider
Methane, oxybis-biospider
Methyl oxidebiospider
Wood etherbiospider
Predicted Properties
PropertyValueSource
Water Solubility226 g/LALOGPS
logP-0.16ALOGPS
logP0.12ChemAxon
logS0.69ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.01 m³·mol⁻¹ChemAxon
Polarizability5.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H6O
IUPAC namemethoxymethane
InChI IdentifierInChI=1S/C2H6O/c1-3-2/h1-2H3
InChI KeyLCGLNKUTAGEVQW-UHFFFAOYSA-N
Isomeric SMILESCOC
Average Molecular Weight46.0684
Monoisotopic Molecular Weight46.041864814
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-141.5 oC
Boiling PointNot Available
Experimental Water Solubility46 mg/mL at 25 oCHINE,J & MOOKERJEE,PK (1975)
Experimental logP0.10HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-0853e04102244be87ba2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1479479074fc7fd1a4acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-539a3f7a3490f0e84eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-539a3f7a3490f0e84eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-41d9d2c2b5a6b7a9c68aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-db898bcedaee4c1a88a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-60c29ca5f0d8e1724e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-f2fac747ac3ca98d52ecView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-7e5d8369f2a864f62df8View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC11144
Pubchem Compound ID8254
Pubchem Substance IDNot Available
ChEBI ID28887
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDMETHYL-ETHER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).