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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:17:27 UTC
Update Date2019-07-23 06:16:05 UTC
HMDB IDHMDB0034446
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
Structure
Data?1563862565
Synonyms
ValueSource
1,1'-Oxybis(benzene)ChEBI
1,1'-OxybisbenzeneChEBI
Diphenyl oxideChEBI
DiphenylaetherChEBI
DiphenyletherChEBI
DiphenyloxidChEBI
OxybisbenzeneChEBI
Phenyl etherChEBI
1,1'-Oxybis-benzeneHMDB
1,1'-Oxybisbenzene, 9ciHMDB
1,1'-OxydibenzeneHMDB
1,1-OxybisbenzeneHMDB
2,2',3-TrihydroxydiphenyletherHMDB
Biphenyl oxideHMDB
Chemcryl JK-ebHMDB
Diphenyl-etherHMDB
Ether, diphenylHMDB
FEMA 3667HMDB
Geranium crystalsHMDB
OxydiphenylHMDB
Phenoxy-benzeneHMDB
PhenoxybenzeneHMDB
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
SMILES
O(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI KeyUSIUVYZYUHIAEV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Substituents
  • 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point37 - 39 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.018 mg/mL at 25 °CNot Available
LogP4.21Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP3.68ALOGPS
logP3.47ChemAxon
logS-3.6ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fkc-6900000000-b128f1e4f832b1e51dc2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-6900000000-41476843423d742c9ffcJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-fa40da8e096ee71b2081JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-5a461502693f815d0a1cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-2900000000-20b598592da4acb1c557JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fkc-6900000000-b128f1e4f832b1e51dc2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-6900000000-41476843423d742c9ffcJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-fa40da8e096ee71b2081JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-5a461502693f815d0a1cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-2900000000-20b598592da4acb1c557JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-e71d061a5ced2da31ce1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-14fb226263bdd8719e59JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-23a4f61e636889eeaeacJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9100000000-84b08ef4e174c2dd6b47JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-65d68558a187295d75e2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-1a35816a5560f2ec182bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-f2092ce2f908db19b181JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
SalivaDetected but not Quantified Adult (>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
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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