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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:43:39 UTC
Update Date2017-12-07 20:41:22 UTC
HMDB IDHMDB0062326
Secondary Accession Numbers
  • HMDB62326
Metabolite Identification
Common Name1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether
Description1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether, also known as Ethyl ether or Anesthetic ether, is classified as a member of the 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 considered to be soluble (in water) and basic. 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether can be found in Tea. 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether is a non-carcinogenic (not listed by IARC) potentially toxic compound
Structure
Thumb
Synonyms
ValueSource
1,1'-OxybisethaneChEBI
3-OxapentaneChEBI
AetherChEBI
Aether pro narcosiChEBI
Anesthetic etherChEBI
Diethyl oxideChEBI
DiethylaetherChEBI
EtherChEBI
EthoxyethaneChEBI
Ethyl oxideChEBI
PronarcolChEBI
R-610ChEBI
Ether, diethylMeSH
Ether, ethylMeSH
Chemical FormulaC4H10O
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
IUPAC Nameethoxyethane
Traditional Namediethyl ether
CAS Registry Number60-29-7
SMILES
CCOCC
InChI Identifier
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
InChI KeyRTZKZFJDLAIYFH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility39 g/lALOGPS
LogP1.12ALOGPS
Predicted Properties
PropertyValueSource
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-ff3ce446c6b7cd58b202View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-003r-9000000000-539b7fc110138db40d75View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-ff3ce446c6b7cd58b202View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-003r-9000000000-539b7fc110138db40d75View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-10d91e40ecddd76245c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-c5f86cff2dabe5301e60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-bb91b9271db21e8dca93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-9000000000-9a0648894838d71c9ed2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-285d2b728c775ce1c04dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-1f10875191ded34dd6deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-4927709fe9ae0353e92eView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0560-9000000000-190d02146f42b3306a37View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004482
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13240
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl_ether
METLIN IDNot Available
PubChem Compound3283
PDB IDNot Available
ChEBI ID35702
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available