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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:26 UTC
Update Date2023-02-21 17:25:55 UTC
HMDB IDHMDB0037641
Secondary Accession Numbers
  • HMDB37641
Metabolite Identification
Common Name4-(Ethoxymethyl)-2-methoxyphenol
Description4-(Ethoxymethyl)-2-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-(Ethoxymethyl)-2-methoxyphenol is a sweet, alcoholic, and chocolate tasting compound. Based on a literature review very few articles have been published on 4-(Ethoxymethyl)-2-methoxyphenol.
Structure
Data?1677000355
Synonyms
ValueSource
4-(Ethoxymethyl)-2-methoxy-phenolHMDB
4-(Ethoxymethyl)-2-methoxyphenol, 9ciHMDB
alpha-Ethoxy-2-methoxy-P-cresolHMDB
Ethyl 4-hydroxy-3-methoxybenzyl etherHMDB
Ethyl vanillyl etherHMDB
Vanillyl ethyl etherHMDB
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Name4-(ethoxymethyl)-2-methoxyphenol
Traditional Name4-(ethoxymethyl)-2-methoxyphenol
CAS Registry Number13184-86-6
SMILES
CCOCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3
InChI KeyKOCVACNWDMSLBM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Benzylether
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2262 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.571 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.82 g/LALOGPS
logP1.8ALOGPS
logP1.74ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.82 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.85531661259
DarkChem[M-H]-138.83731661259
DeepCCS[M+H]+142.38730932474
DeepCCS[M-H]-138.55930932474
DeepCCS[M-2H]-176.24730932474
DeepCCS[M+Na]+151.78530932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-141.632859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-143.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Ethoxymethyl)-2-methoxyphenolCCOCC1=CC(OC)=C(O)C=C12303.5Standard polar33892256
4-(Ethoxymethyl)-2-methoxyphenolCCOCC1=CC(OC)=C(O)C=C11474.3Standard non polar33892256
4-(Ethoxymethyl)-2-methoxyphenolCCOCC1=CC(OC)=C(O)C=C11489.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Ethoxymethyl)-2-methoxyphenol,1TMS,isomer #1CCOCC1=CC=C(O[Si](C)(C)C)C(OC)=C11550.9Semi standard non polar33892256
4-(Ethoxymethyl)-2-methoxyphenol,1TBDMS,isomer #1CCOCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C11785.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3900000000-4784f55720ede63b34112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-3290000000-bf1843453e43d9b51f862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 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 - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Positive-QTOFsplash10-001i-0900000000-b4055e3977c2cb185f0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Positive-QTOFsplash10-0019-0900000000-c680087523765fb0bad62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Positive-QTOFsplash10-052r-3900000000-7dd56fce7bb4976727ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Negative-QTOFsplash10-001i-1900000000-01a66449975e1ac056e52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Negative-QTOFsplash10-001i-1900000000-3ceb30919906e825fe322016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Negative-QTOFsplash10-052b-8900000000-11aa7526b6f9c9a8b5fa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Negative-QTOFsplash10-001m-9800000000-f946c25575b2e3cfbb1b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Negative-QTOFsplash10-0076-6900000000-2e193bffc987587a19452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Negative-QTOFsplash10-0006-9100000000-a2888f25c929ab69295a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 10V, Positive-QTOFsplash10-000i-0900000000-ded6073dbfcf23e1b55b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 20V, Positive-QTOFsplash10-052r-1900000000-41c872176f4d73a740582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Ethoxymethyl)-2-methoxyphenol 40V, Positive-QTOFsplash10-052r-4900000000-8f497f6efc840a7b8d982021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB016757
KNApSAcK IDNot Available
Chemspider ID55496
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61586
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1434631
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.. .