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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:38 UTC
Update Date2019-07-23 06:10:15 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Dibenzyl ether is a sweet, almond, and cherry tasting compound. Outside of the human body, Dibenzyl ether has been detected, but not quantified in, dills. This could make dibenzyl ether a potential biomarker for the consumption of these foods. A benzyl ether in which the oxygen atom is connected to two benzyl groups.
Structure
Data?1563862215
Synonyms
ValueSource
[(Benzyloxy)methyl]benzeneChEBI
1-Benzyloxymethylbenzene(benzyl ether)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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point3 - 4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.04 mg/mL at 35 °CNot Available
LogP3.31Not 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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac50Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236ebSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac50Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236ebSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e1a1c9a21b280928259cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-96ed151c369f8ab891e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9600000000-1524aa5e9db457c0b8ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b2a9da47188fb808f12fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-781796c125e43286a825Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-f79a2ee1beaa9338adc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-cf1367a99e8d4e2077cdSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-607d61fe3529d63b1314Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDNot Available
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
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.. .