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Dibenzyl ether (FDB008793)

Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2019-11-26 03:03:14 UTC
Primary IDFDB008793
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDibenzyl ether
DescriptionDibenzyl ether belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Dibenzyl ether is a sweet, almond, and cherry tasting compound. Dibenzyl ether has been detected, but not quantified in, dills (Anethum graveolens). This could make dibenzyl ether a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dibenzyl ether.
CAS Number103-50-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0065 g/LALOGPS
logP3.42ALOGPS
logP3.57ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.24 m³·mol⁻¹ChemAxon
Polarizability22.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H14O
IUPAC name[(benzyloxy)methyl]benzene
InChI IdentifierInChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyMHDVGSVTJDSBDK-UHFFFAOYSA-N
Isomeric SMILESC(OCC1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight198.2604
Monoisotopic Molecular Weight198.10446507
Classification
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 84.81%; H 7.12%; O 8.07%DFC
Melting PointMp 3-4°DFC
Boiling PointBp22 182-183°DFC
Experimental Water Solubility0.04 mg/mL at 35 oCRIDDICK,JA et al. (1986)
Experimental logP3.31HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.04DFC
Refractive Indexn20D 1.5610DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-607d61fe3529d63b13142015-03-01View Spectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5ea065fac34ad8205a2cSpectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4b998879e7110e3fac50Spectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a69586bedc358d6dc26cSpectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0f96-9000000000-7849b51aa36a013236ebSpectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5ea065fac34ad8205a2cSpectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-4b998879e7110e3fac50Spectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a69586bedc358d6dc26cSpectrum
GC-MSDibenzyl ether, non-derivatized, GC-MS Spectrumsplash10-0f96-9000000000-7849b51aa36a013236ebSpectrum
Predicted GC-MSDibenzyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-e1a1c9a21b280928259cSpectrum
Predicted GC-MSDibenzyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-96ed151c369f8ab891e02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9600000000-1524aa5e9db457c0b8eb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b2a9da47188fb808f12f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-781796c125e43286a8252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-f79a2ee1beaa9338adc52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-cf1367a99e8d4e2077cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-eb1fed92b6d3cd6337ad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-1b00991fd9bbe0e8094a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-99d69bcc2159ade681182021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-b42e9f7ef9d707194a922021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b365ccacd77c6494c1dc2021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
ChemSpider ID21105876
ChEMBL IDCHEMBL152299
KEGG Compound IDNot Available
Pubchem Compound ID7657
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32078
CRC / DFC (Dictionary of Food Compounds) IDDXQ56-G:DXQ56-G
EAFUS ID878
Dr. Duke IDBENZYL-ETHER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012651
SuperScent ID7657
Wikipedia IDNot Available
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
chocolate
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
almond
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic
  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 Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).