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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:50 UTC
Update Date2021-10-13 06:25:05 UTC
HMDB IDHMDB0032621
Secondary Accession Numbers
  • HMDB32621
Metabolite Identification
Common Name(2-Methoxyethyl)benzene
Description(2-Methoxyethyl)benzene 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 (2-Methoxyethyl)benzene is a chrysanthemum, floral, and green tasting compound. Based on a literature review a significant number of articles have been published on (2-Methoxyethyl)benzene.
Structure
Data?1563862284
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 Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name(2-methoxyethyl)benzene
Traditional Namebenzene, (2-methoxyethyl)-
CAS Registry Number3558-60-9
SMILES
COCCC1=CC=CC=C1
InChI Identifier
InChI=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
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 to 187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.127 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP10(2.17) g/LALOGPS
logP10(2.14) g/LChemAxon
logS10(-2.7) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.14431661259
DarkChem[M-H]-125.4831661259
DeepCCS[M+H]+129.25630932474
DeepCCS[M-H]-126.20530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2-Methoxyethyl)benzeneCOCCC1=CC=CC=C11571.5Standard polar33892256
(2-Methoxyethyl)benzeneCOCCC1=CC=CC=C11068.2Standard non polar33892256
(2-Methoxyethyl)benzeneCOCCC1=CC=CC=C11087.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (2-Methoxyethyl)benzene EI-B (Non-derivatized)splash10-0002-9200000000-f99e8bfe8490bea5575b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (2-Methoxyethyl)benzene EI-B (Non-derivatized)splash10-0002-9200000000-f99e8bfe8490bea5575b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Methoxyethyl)benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9300000000-9192809fa0c747de3c032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Methoxyethyl)benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 10V, Positive-QTOFsplash10-000i-0900000000-fd116d0cc8e901806e442016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 20V, Positive-QTOFsplash10-0a4r-1900000000-496a5b441c7e5fae80c42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 40V, Positive-QTOFsplash10-0a6r-9500000000-8843d5a219e995b20cab2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 10V, Negative-QTOFsplash10-000i-0900000000-9526f50c2bcfe8cbde732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 20V, Negative-QTOFsplash10-000i-1900000000-8648602419c79c6175d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 40V, Negative-QTOFsplash10-0kei-9500000000-14cc19d48eeed084b4fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 10V, Negative-QTOFsplash10-0006-9300000000-720f7a9a7b6f559c28002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 20V, Negative-QTOFsplash10-0006-9100000000-432eb0ead2e5aea3e5542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 40V, Negative-QTOFsplash10-0006-9000000000-ea8c2b83649cee7efdfd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 10V, Positive-QTOFsplash10-052f-7900000000-7c22755a9dab15037f3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 20V, Positive-QTOFsplash10-0a4i-5900000000-6759c5dfa0945e50f42a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Methoxyethyl)benzene 40V, Positive-QTOFsplash10-052f-9200000000-6f70caa5c0551b25db882021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010564
KNApSAcK IDNot Available
Chemspider ID18022
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19089
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .