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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 is found in dill. Dibenzyl ether is a flavouring ingredien
Structure
Data?1563862215
Synonyms
ValueSource
1-Benzyloxymethylbenzene(benzyl ether)ChEMBL
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
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac50JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236ebJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac50JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236ebJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e1a1c9a21b280928259cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-96ed151c369f8ab891e0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9600000000-1524aa5e9db457c0b8ebJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b2a9da47188fb808f12fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-781796c125e43286a825JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-f79a2ee1beaa9338adc5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-cf1367a99e8d4e2077cdJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-607d61fe3529d63b1314JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB 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 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.. .