Record Information
Version1.0
Creation date2010-04-08 22:06:16 UTC
Update date2019-11-26 03:00:02 UTC
Primary IDFDB004482
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEther
Description1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether, also known as ether or ethyl oxide, 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. 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether can be found in tea, which makes 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether a potential biomarker for the consumption of this food product. 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether is a non-carcinogenic (not listed by IARC) potentially toxic compound. Inhalation may result in dizziness, giddiness, euphoria, drowsiness, salivation, and CNS depression. Diethyl ether is also a skin and eye irritant (T36) (T3DB).
CAS Number60-29-7
Structure
Thumb
Synonyms
SynonymSource
1,1'-OxybisethaneChEBI
3-OxapentaneChEBI
AetherChEBI
Aether pro narcosiChEBI
Anesthetic etherChEBI
Diethyl oxideChEBI
DiethylaetherChEBI
EtherChEBI
EthoxyethaneChEBI
Ethyl etherChEBI
Ethyl oxideChEBI
PronarcolChEBI
R-610ChEBI
Diethyl etherKegg
Ether, diethylHMDB
Ether, ethylHMDB
Ether [jan]biospider
Ether, anhydrousbiospider
Ethersmanual
Predicted Properties
PropertyValueSource
Water Solubility39 g/LALOGPS
logP1.12ALOGPS
logP0.84ChemAxon
logS-0.28ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.51 m³·mol⁻¹ChemAxon
Polarizability9.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10O
IUPAC nameethoxyethane
InChI IdentifierInChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
InChI KeyRTZKZFJDLAIYFH-UHFFFAOYSA-N
Isomeric SMILESCCOCC
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
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
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0560-9000000000-190d02146f42b3306a37Spectrum
GC-MSEther, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-ff3ce446c6b7cd58b202Spectrum
GC-MSEther, non-derivatized, GC-MS Spectrumsplash10-003r-9000000000-539b7fc110138db40d75Spectrum
GC-MSEther, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-ff3ce446c6b7cd58b202Spectrum
GC-MSEther, non-derivatized, GC-MS Spectrumsplash10-003r-9000000000-539b7fc110138db40d75Spectrum
Predicted GC-MSEther, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-10d91e40ecddd76245c4Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-c5f86cff2dabe5301e60Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-bb91b9271db21e8dca93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-9000000000-9a0648894838d71c9ed2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-285d2b728c775ce1c04dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-1f10875191ded34dd6deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-4927709fe9ae0353e92eSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID25698
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDETHER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDEther
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).