Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2018-01-23 19:06:58 UTC
Primary IDFDB008793
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDibenzyl ether
DescriptionFlavouring ingredient. Dibenzyl ether is found in dill.
CAS Number103-50-4
Structure
Thumb
Synonyms
SynonymSource
[(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
1,1'-[Oxybis(methylene)]bisbenzene, 9CIdb_source
Benzyl ether, 8CIdb_source
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
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac50View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236ebView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-5ea065fac34ad8205a2cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4b998879e7110e3fac50View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a69586bedc358d6dc26cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f96-9000000000-7849b51aa36a013236ebView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e1a1c9a21b280928259cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-96ed151c369f8ab891e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9600000000-1524aa5e9db457c0b8ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b2a9da47188fb808f12fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-781796c125e43286a825View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-f79a2ee1beaa9338adc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-cf1367a99e8d4e2077cdView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-607d61fe3529d63b1314View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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).