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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:38 UTC
Update Date2021-10-13 06:21:29 UTC
HMDB IDHMDB0032078
Secondary Accession Numbers
  • HMDB32078
Metabolite Identification
Common NameDibenzyl ether
DescriptionDibenzyl ether, also known as benzyl oxide or fema 2371, 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. This could make dibenzyl ether a potential biomarker for the consumption of these foods.
Structure
Data?1563862215
Synonyms
ValueSource
[(Benzyloxy)methyl]benzeneChEBI
1-Benzyloxymethylbenzene(benzyl ether)ChEMBL, HMDB
1,1'-[Oxybis(methylene)]bisbenzene, 9ciHMDB
Benzyl ether, 8ciHMDB
Benzyl oxideHMDB
DibenzyletherHMDB
FEMA 2371HMDB
Phenylmethoxy-methyl-benzeneHMDB
Chemical FormulaC14H14O
Average Molecular Weight198.2604
Monoisotopic Molecular Weight198.10446507
IUPAC Name[(benzyloxy)methyl]benzene
Traditional Namedibenzyl ether
CAS Registry Number103-50-4
SMILES
C(OCC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point3 - 4 °CNot Available
Boiling Point295.00 to 298.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.04 mg/mL at 35 °CNot Available
LogP3.31Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0065 g/LALOGPS
logP10(3.42) g/LALOGPS
logP10(3.57) g/LChemAxon
logS10(-4.5) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.79631661259
DarkChem[M-H]-143.64531661259
DeepCCS[M+H]+141.31230932474
DeepCCS[M-H]-138.91730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dibenzyl etherC(OCC1=CC=CC=C1)C1=CC=CC=C12362.9Standard polar33892256
Dibenzyl etherC(OCC1=CC=CC=C1)C1=CC=CC=C11658.6Standard non polar33892256
Dibenzyl etherC(OCC1=CC=CC=C1)C1=CC=CC=C11651.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac502017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236eb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac502018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236eb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibenzyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e1a1c9a21b280928259c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibenzyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-607d61fe3529d63b13142015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Positive-QTOFsplash10-0002-4900000000-96ed151c369f8ab891e02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Positive-QTOFsplash10-0007-9600000000-1524aa5e9db457c0b8eb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Positive-QTOFsplash10-0006-9000000000-b2a9da47188fb808f12f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Negative-QTOFsplash10-0002-0900000000-781796c125e43286a8252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Negative-QTOFsplash10-0002-3900000000-f79a2ee1beaa9338adc52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Negative-QTOFsplash10-004i-9300000000-cf1367a99e8d4e2077cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Positive-QTOFsplash10-0006-9300000000-eb1fed92b6d3cd6337ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Positive-QTOFsplash10-0006-9000000000-1b00991fd9bbe0e8094a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Positive-QTOFsplash10-0006-9000000000-99d69bcc2159ade681182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Negative-QTOFsplash10-0002-2900000000-b42e9f7ef9d707194a922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Negative-QTOFsplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Negative-QTOFsplash10-0006-9100000000-b365ccacd77c6494c1dc2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008793
KNApSAcK IDC00029830
Chemspider ID21105876
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzyl
METLIN IDNot Available
PubChem Compound7657
PDB IDNot Available
ChEBI ID87411
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Becker K, Jahrling N, Saghafi S, Weiler R, Dodt HU: Chemical clearing and dehydration of GFP expressing mouse brains. PLoS One. 2012;7(3):e33916. doi: 10.1371/journal.pone.0033916. Epub 2012 Mar 30. [PubMed:22479475 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .