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Showing Compound Diphenyl ether (FDB012853)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2019-11-26 03:07:44 UTC
Primary IDFDB012853
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiphenyl ether
DescriptionPresent in muscat grapes, green tea, vanilla, lemon balm, buckwheat, potato chips and grilled beef. 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 decaBDE is still in widespread use since its ban in the European Union in 2003. DecaBDE, 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 ether is found in many foods, some of which are tea, alcoholic beverages, cereals and cereal products, and fruits.
CAS Number101-84-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
1,1'-oxybis(benzene)biospider
1,1'-Oxybisbenzene, 9CIdb_source
1,1'-oxydibenzenebiospider
Benzene, 1,1'-oxybis-biospider
Benzene, phenoxy-biospider
Ether, diphenyl-biospider
Phenyl ether (8CI)biospider
Phenyl ether, 8CIdb_source
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H10O
IUPAC namephenoxybenzene
InChI IdentifierInChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI KeyUSIUVYZYUHIAEV-UHFFFAOYSA-N
Isomeric SMILESO(C1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
Classification
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
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.68%; H 5.92%; O 9.40%DFC
Melting PointMp 37-39° (28°)DFC
Boiling PointBp 259°DFC
Experimental Water Solubility0.018 mg/mL at 25 oCBANERJEE,S et al. (1980)
Experimental logP4.21HANSCH,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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-0fkc-6900000000-b128f1e4f832b1e51dc2Spectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00dl-6900000000-41476843423d742c9ffcSpectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-fa40da8e096ee71b2081Spectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-5a461502693f815d0a1cSpectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00dl-2900000000-20b598592da4acb1c557Spectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-0fkc-6900000000-b128f1e4f832b1e51dc2Spectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00dl-6900000000-41476843423d742c9ffcSpectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-fa40da8e096ee71b2081Spectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-5a461502693f815d0a1cSpectrum
GC-MSDiphenyl ether, non-derivatized, GC-MS Spectrumsplash10-00dl-2900000000-20b598592da4acb1c557Spectrum
Predicted GC-MSDiphenyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4900000000-e71d061a5ced2da31ce1Spectrum
Predicted GC-MSDiphenyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-14fb226263bdd8719e592016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-23a4f61e636889eeaeac2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9100000000-84b08ef4e174c2dd6b472016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-65d68558a187295d75e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-1a35816a5560f2ec182b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-f2092ce2f908db19b1812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-5f405abe20ed15fb1ad32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-5f405abe20ed15fb1ad32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-7d5473aa6f8406a774052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-13ac4e364e8d0c6b9e7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-13ac4e364e8d0c6b9e7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00os-9400000000-ef8200ab1e8cfb60bb162021-09-22View Spectrum
NMRNot Available
ChemSpider ID7302
ChEMBL IDCHEMBL38934
KEGG Compound IDC07733
Pubchem Compound ID7583
Pubchem Substance IDNot Available
ChEBI ID39258
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34446
CRC / DFC (Dictionary of Food Compounds) IDHMM53-C:HMM53-C
EAFUS ID1046
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004531
SuperScent ID7583
Wikipedia IDDiphenyl_ether
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
Flavours
FlavorCitations
geranium
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content ReferenceNot Available