Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2015-07-21 06:43:37 UTC
Primary IDFDB020202
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Ethoxymethyl)phenol
Description2-(Ethoxymethyl)phenol, also known as alpha-ethoxy-O-cresol or fema 3485, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(Ethoxymethyl)phenol is a sweet, castoreum, and smoky tasting compound.
CAS Number20920-83-6
Structure
Thumb
Synonyms
SynonymSource
2-(Ethoxymethyl)-phenolHMDB
2-(Ethoxymethyl)phenol, 9ciHMDB
alpha-Ethoxy-O-cresolHMDB
FEMA 3485HMDB
O-(Ethoxymethyl)phenolHMDB
O-Hydroxybenzyl ethyl etherHMDB
2-(Ethoxymethyl)phenol, 9CIdb_source
Alpha-ethoxy-o-cresolbiospider
Hydroxybenzyl ethyl ether, o-biospider
O-(ethoxymethyl)phenolbiospider
O-cresol, alpha-ethoxy-biospider
Phenol, 2-(ethoxymethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility6.76 g/LALOGPS
logP1.8ALOGPS
logP1.9ChemAxon
logS-1.4ALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O2
IUPAC name2-(ethoxymethyl)phenol
InChI IdentifierInChI=1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
InChI KeyGNNUWFUVNWRCEO-UHFFFAOYSA-N
Isomeric SMILESCCOCC1=CC=CC=C1O
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
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
  • 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

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.03%; H 7.95%; O 21.03%DFC
Melting PointNot Available
Boiling PointBp2 79-82°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5197DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-8701c4f637848e85a9dbJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-004i-3910000000-547ab4889908060238b1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-cafed9191e2d372cf696JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-2900000000-d59393daa38b9626b303JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9300000000-e40ee27a9a7e2f072d62JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-f51539f21b304c410999JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4900000000-c42b71514e4416f06ae8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d3872564a6fd4ce7bd00JSpectraViewer
ChemSpider ID2727373
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3486665
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40449
CRC / DFC (Dictionary of Food Compounds) IDHCD06-F:MMJ19-K
EAFUS ID1127
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036481
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
castoreum
  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