ContaminantDB: DIPHENYL ETHER

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:37 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005472

Identification

Common Name

DIPHENYL ETHER

Class

Small Molecule

Description

An aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Oxybis(benzene)	ChEBI
1,1'-Oxybisbenzene	ChEBI
Diphenyl oxide	ChEBI
Diphenylaether	ChEBI
Diphenylether	ChEBI
Diphenyloxid	ChEBI
Oxybisbenzene	ChEBI
Phenyl ether	ChEBI
1,1'-Oxybis-benzene	HMDB
1,1'-Oxybisbenzene, 9ci	HMDB
1,1'-Oxydibenzene	HMDB
1,1-Oxybisbenzene	HMDB
2,2',3-Trihydroxydiphenylether	HMDB
Biphenyl oxide	HMDB
Chemcryl JK-eb	HMDB
Diphenyl-ether	HMDB
Ether, diphenyl	HMDB
FEMA 3667	HMDB
Geranium crystals	HMDB
Oxydiphenyl	HMDB
Phenoxy-benzene	HMDB
Phenoxybenzene	HMDB
Phenyl ether (8ci)	HMDB
Phenyl ether, 8ci	HMDB
Phenyl ether, vapor	HMDB
Phenyl oxide	HMDB

Chemical Formula

C₁₂H₁₀O

Average Molecular Mass

170.207 g/mol

Monoisotopic Mass

170.073 g/mol

CAS Registry Number

101-84-8

IUPAC Name

phenoxybenzene

Traditional Name

diphenyl-ether

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 Key

USIUVYZYUHIAEV-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Polyphenyl ether
Diaryl ether
Phenoxy compound
Phenol ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:39258 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.47	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.3 m³·mol⁻¹	ChemAxon
Polarizability	18.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fkc-6900000000-b128f1e4f832b1e51dc2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-6900000000-41476843423d742c9ffc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-5900000000-fa40da8e096ee71b2081	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-4900000000-5a461502693f815d0a1c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-2900000000-20b598592da4acb1c557	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fkc-6900000000-b128f1e4f832b1e51dc2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-6900000000-41476843423d742c9ffc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-5900000000-fa40da8e096ee71b2081	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-4900000000-5a461502693f815d0a1c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-2900000000-20b598592da4acb1c557	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-e71d061a5ced2da31ce1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-14fb226263bdd8719e59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-23a4f61e636889eeaeac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9100000000-84b08ef4e174c2dd6b47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-65d68558a187295d75e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-1a35816a5560f2ec182b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9200000000-f2092ce2f908db19b181	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-5f405abe20ed15fb1ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-5f405abe20ed15fb1ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-7d5473aa6f8406a77405	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-13ac4e364e8d0c6b9e7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-13ac4e364e8d0c6b9e7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00os-9400000000-ef8200ab1e8cfb60bb16	Spectrum