METHYL PHENETHYL ETHER (CHEM006698)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:16:46 UTC
Update Date2016-11-09 01:09:47 UTC
Accession NumberCHEM006698
Identification
Common NameMETHYL PHENETHYL ETHER
ClassSmall Molecule
Description(2-Methoxyethyl)benzene is a flavouring ingredient. It is isolated from the famine food Pandanus odoratissimu
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Methoxyethyl)-benzeneHMDB
(2-Methoxyethyl)benzene, 9ciHMDB
1-Methoxy-2-phenylethaneHMDB
2-Methoxy-ethyl-benzeneHMDB
2-Phenethyl methyl etherHMDB
2-Phenylethyl methyl etherHMDB
beta-Phenylethyl methyl etherHMDB
Ether, methyl phenethylHMDB
FEMA 3198HMDB
Kedwa etherHMDB
Kewda etherHMDB
Methyl 2-phenethyl etherHMDB
Methyl phenethyl etherHMDB
Methyl phenethyl oxideHMDB
Methyl phenyl ethyl etherHMDB
Methyl phenylethyl etherHMDB
Phenethyl methyl etherHMDB
Phenylethyl methyl etherHMDB
Chemical FormulaC9H12O
Average Molecular Mass136.191 g/mol
Monoisotopic Mass136.089 g/mol
CAS Registry Number3558-60-9
IUPAC Name(2-methoxyethyl)benzene
Traditional Namebenzene, (2-methoxyethyl)-
SMILESCOCCC1=CC=CC=C1
InChI IdentifierInChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyCQLYXIUHVFRXLT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.17ALOGPS
logP2.14ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.38 m³·mol⁻¹ChemAxon
Polarizability15.99 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-f99e8bfe8490bea5575bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-f99e8bfe8490bea5575bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9300000000-9192809fa0c747de3c03Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-9526f50c2bcfe8cbde73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-8648602419c79c6175d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kei-9500000000-14cc19d48eeed084b4feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9300000000-720f7a9a7b6f559c2800Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-432eb0ead2e5aea3e554Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ea8c2b83649cee7efdfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-fd116d0cc8e901806e44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-1900000000-496a5b441c7e5fae80c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9500000000-8843d5a219e995b20cabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-7900000000-7c22755a9dab15037f3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-6759c5dfa0945e50f42aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-6f70caa5c0551b25db88Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032621
FooDB IDFDB010564
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18022
ChEBI IDNot Available
PubChem Compound ID19089
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.