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Record Information
StatusDetected but not Quantified
Creation Date2012-09-11 19:17:27 UTC
Update Date2019-07-23 06:16:05 UTC
Secondary Accession Numbers
  • HMDB34446
Metabolite Identification
Common NameDiphenyl ether
DescriptionDiphenyl ether is found in alcoholic beverages. Diphenyl ether is present in muscat grapes, green tea, vanilla, lemon balm, buckwheat, potato chips and grilled beef. Diphenyl ether is a flavouring ingredient Diphenyl ether is a starting material in the production of phenoxathiin via the Ferrario reaction. Phenoxathiin is used in polyamide and polyimide production. Involving similar reactions, diphenyl ether is a significant side product in the high-pressure hydrolysis of chlorobenzene in the production of phenol. Several polybrominated diphenyl ethers (PBDEs) are useful flame retardants. Of penta-, octa-, and decaBDE, the three most common PBDEs, only deca-BDE is still in widespread use since its ban in the European Union in 2003. Deca-BDE, also known as decabromodiphenyl oxide, is a high-volume industrial chemical with over 450,000 kilograms produced annually in the United States. Decabromodiphenyl oxide is sold under the trade name Saytex 102 as a flame retardant in the manufacture of paints and reinforced plastics
Diphenyl oxideChEBI
Phenyl etherChEBI
1,1'-Oxybisbenzene, 9ciHMDB
Biphenyl oxideHMDB
Chemcryl JK-ebHMDB
Ether, diphenylHMDB
Geranium crystalsHMDB
Phenyl ether (8ci)HMDB
Phenyl ether, 8ciHMDB
Phenyl ether, vaporHMDB
Phenyl oxideHMDB
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Namephenoxybenzene
Traditional Namediphenyl-ether
CAS Registry Number101-84-8
InChI Identifier
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
  • Diphenylether
  • Polyphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors

Route of exposure:


Biological location:


Industrial application:

Biological role:

Physical Properties
Experimental Properties
Melting Point37 - 39 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.018 mg/mL at 25 °CNot Available
LogP4.21Not Available
Predicted Properties
Water Solubility0.044 g/LALOGPS
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.3 m³·mol⁻¹ChemAxon
Polarizability18.36 ųChemAxon
Number of Rings2ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fkc-6900000000-b128f1e4f832b1e51dc2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-6900000000-41476843423d742c9ffcSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-fa40da8e096ee71b2081Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-5a461502693f815d0a1cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-2900000000-20b598592da4acb1c557Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fkc-6900000000-b128f1e4f832b1e51dc2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-6900000000-41476843423d742c9ffcSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-fa40da8e096ee71b2081Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-5a461502693f815d0a1cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-2900000000-20b598592da4acb1c557Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-e71d061a5ced2da31ce1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-14fb226263bdd8719e59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-23a4f61e636889eeaeacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9100000000-84b08ef4e174c2dd6b47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-65d68558a187295d75e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-1a35816a5560f2ec182bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-f2092ce2f908db19b181Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Normal Concentrations
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012853
KNApSAcK IDNot Available
Chemspider ID7302
KEGG Compound IDC07733
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenyl_ether
METLIN IDNot Available
PubChem Compound7583
PDB IDNot Available
ChEBI ID39258
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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