Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:26 UTC
Update Date2021-10-13 08:27:00 UTC
HMDB IDHMDB0040449
Secondary Accession Numbers
  • HMDB40449
Metabolite Identification
Common Name2-(Ethoxymethyl)phenol
Description2-(Ethoxymethyl)phenol belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). 2-(Ethoxymethyl)phenol is a sweet, castoreum, and smoky tasting compound. Based on a literature review a small amount of articles have been published on 2-(Ethoxymethyl)phenol.
Structure
Data?1563863551
Synonyms
ValueSource
2-(Ethoxymethyl)-phenolHMDB
2-(Ethoxymethyl)phenol, 9ciHMDB
alpha-Ethoxy-O-cresolHMDB
FEMA 3485HMDB
O-(Ethoxymethyl)phenolHMDB
O-Hydroxybenzyl ethyl etherHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name2-(ethoxymethyl)phenol
Traditional Name2-(ethoxymethyl)phenol
CAS Registry Number20920-83-6
SMILES
CCOCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
InChI KeyGNNUWFUVNWRCEO-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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 Point111.00 to 113.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.734 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.76 g/LALOGPS
logP10(1.8) g/LALOGPS
logP10(1.9) g/LChemAxon
logS10(-1.4) g/LALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.35 m³·mol⁻¹ChemAxon
Polarizability16.89 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]+132.2731661259
DarkChem[M-H]-129.43531661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Ethoxymethyl)phenolCCOCC1=CC=CC=C1O1923.3Standard polar33892256
2-(Ethoxymethyl)phenolCCOCC1=CC=CC=C1O1236.3Standard non polar33892256
2-(Ethoxymethyl)phenolCCOCC1=CC=CC=C1O1314.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Ethoxymethyl)phenol,1TMS,isomer #1CCOCC1=CC=CC=C1O[Si](C)(C)C1357.1Semi standard non polar33892256
2-(Ethoxymethyl)phenol,1TBDMS,isomer #1CCOCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1588.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-8701c4f637848e85a9db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-004i-3910000000-547ab4889908060238b12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)phenol 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-(Ethoxymethyl)phenol 10V, Positive-QTOFsplash10-0udi-0900000000-cafed9191e2d372cf6962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Positive-QTOFsplash10-0pb9-2900000000-d59393daa38b9626b3032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Positive-QTOFsplash10-056r-9300000000-e40ee27a9a7e2f072d622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Negative-QTOFsplash10-0udi-1900000000-f51539f21b304c4109992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Negative-QTOFsplash10-0udi-4900000000-c42b71514e4416f06ae82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Negative-QTOFsplash10-0006-9000000000-d3872564a6fd4ce7bd002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Positive-QTOFsplash10-0a4i-1900000000-dd3b4714315483a3982c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Positive-QTOFsplash10-052f-9500000000-812110d2d59a529d8f622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Positive-QTOFsplash10-0006-9100000000-5a7f5d0451db54e567922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 10V, Negative-QTOFsplash10-0a4i-0900000000-14c3b331ae3cd7dd720a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 20V, Negative-QTOFsplash10-0a4i-6900000000-0223a6ad8df8efb382f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)phenol 40V, Negative-QTOFsplash10-0007-9000000000-e75e9cd083fe8388faec2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB020202
KNApSAcK IDNot Available
Chemspider ID2727373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3486665
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036481
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.. .