Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2018-01-23 18:58:38 UTC
Primary IDFDB003369
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl ethyl ether
DescriptionPresent in cocoa. Flavouring agent. Benzyl ethyl ether is found in cocoa and cocoa products.
CAS Number539-30-0
Structure
Thumb
Synonyms
SynonymSource
(Ethoxymethyl)-benzeneHMDB
(Ethoxymethyl)benzene, 9ciHMDB
Benzyl ethyl oxideHMDB
Ether, benzyl ethylHMDB
Ether, benzyl ethyl (8ci)HMDB
Ethoxymethyl-benzeneHMDB
Ethyl benzyl etherHMDB
FEMA 2144HMDB
(Ethoxymethyl)benzeneHMDB
(ethoxymethyl)benzenebiospider
(Ethoxymethyl)benzene, 9CIdb_source
Benzene, (ethoxymethyl)-biospider
Ether, benzyl ethyl (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP2.38ALOGPS
logP2.21ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.37 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O
IUPAC name(ethoxymethyl)benzene
InChI IdentifierInChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyAXPZDYVDTMMLNB-UHFFFAOYSA-N
Isomeric SMILESCCOCC1=CC=CC=C1
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
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 DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting PointNot Available
Boiling PointBp18 78°DFC
Experimental Water SolubilityNot Available
Experimental logP2.16SANGSTER (1993)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.95DFC
Refractive Indexn20D 1.4955DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8b4140c12301419c1c80View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8b4140c12301419c1c80View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2987d79e9713706b090fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4900000000-2dcd1ac18a23bc16a651View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9500000000-f3a153bb5473d148a658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-40834f7a1014a46ed692View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-3bae85b308b7fd30a682View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-6900000000-0b91109f090201090f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9100000000-dabd7bd41c58090fd913View in MoNA
ChemSpider ID21105860
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10873
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31312
CRC / DFC (Dictionary of Food Compounds) IDCWL63-P:CWL63-P
EAFUS ID319
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011671
SuperScent IDNot Available
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
powerful
  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.
pineapple
  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