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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:06:39 UTC
Update Date2023-02-21 17:23:18 UTC
HMDB IDHMDB0033394
Secondary Accession Numbers
  • HMDB33394
Metabolite Identification
Common Name4-Ethyl-2,6-dimethoxyphenol
Description4-Ethyl-2,6-dimethoxyphenol 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. Based on a literature review a significant number of articles have been published on 4-Ethyl-2,6-dimethoxyphenol.
Structure
Data?1677000198
Synonyms
ValueSource
1-Ethyl-3,5-dimethoxy-4-hydroxybenzeneHMDB
2,6-Dimethoxy-4-ethylphenolHMDB
4-Ethyl-2,6-dimethoxy-phenolHMDB
4-Ethyl-2,6-dimethoxyphenol, 9ciHMDB
4-Ethylpyrogallol dimethyl etherHMDB
4-EthylsyringolHMDB
4-Hydroxy-3,5-dimethoxyethylbenzeneHMDB
4-Hydroxy-3,5-dimethoxyphenylethaneHMDB
EthylsyringolHMDB
FEMA 3671HMDB
Phenol, 4-ethyl-2,6-dimethoxyHMDB
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Name4-ethyl-2,6-dimethoxyphenol
Traditional Name4-ethyl-2,6-dimethoxyphenol
CAS Registry Number14059-92-8
SMILES
CCC1=CC(OC)=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3
InChI KeyPJWDIHUFLXQRFF-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
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point106.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility708.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.368 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.45 g/LALOGPS
logP2.29ALOGPS
logP2.31ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.61 m³·mol⁻¹ChemAxon
Polarizability19.49 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]+142.78831661259
DarkChem[M-H]-140.89431661259
DeepCCS[M+H]+139.79630932474
DeepCCS[M-H]-136.40730932474
DeepCCS[M-2H]-173.71430932474
DeepCCS[M+Na]+149.25330932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.132859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.832859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-2,6-dimethoxyphenolCCC1=CC(OC)=C(O)C(OC)=C12432.3Standard polar33892256
4-Ethyl-2,6-dimethoxyphenolCCC1=CC(OC)=C(O)C(OC)=C11496.3Standard non polar33892256
4-Ethyl-2,6-dimethoxyphenolCCC1=CC(OC)=C(O)C(OC)=C11529.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ethyl-2,6-dimethoxyphenol,1TMS,isomer #1CCC1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C11507.2Semi standard non polar33892256
4-Ethyl-2,6-dimethoxyphenol,1TBDMS,isomer #1CCC1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C11756.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-1900000000-1e19738ec5de4b886e252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol GC-MS (1 TMS) - 70eV, Positivesplash10-0079-7490000000-5ce091def7dc6423c2be2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 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-Ethyl-2,6-dimethoxyphenol 10V, Positive-QTOFsplash10-001i-0900000000-c223a6f46957a20e57c52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 20V, Positive-QTOFsplash10-001i-1900000000-cd37641758271d0361cf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 40V, Positive-QTOFsplash10-0udi-9800000000-b7cbe6ae5a47e9dd4aad2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 10V, Negative-QTOFsplash10-001i-0900000000-c7eda90b73056ec071ad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 20V, Negative-QTOFsplash10-001i-0900000000-60bd7db0d1fd4c2ae1e82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 40V, Negative-QTOFsplash10-0a4r-5900000000-e7f80a69dc3c7b7f6a5f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 10V, Positive-QTOFsplash10-001i-0900000000-44331ffb1a8b7e5a29b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 20V, Positive-QTOFsplash10-001i-0900000000-b74f69ee8c3fbbd0f1482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 40V, Positive-QTOFsplash10-016r-9100000000-e72d71e321ac3f5418292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 10V, Negative-QTOFsplash10-001i-0900000000-609b94dcfe7b2ab4c62f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 20V, Negative-QTOFsplash10-001j-3900000000-679b250a0ac240bcf8ee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2,6-dimethoxyphenol 40V, Negative-QTOFsplash10-0ap1-6900000000-ec052180f193b3cec2a12021-09-25Wishart 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+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 IDFDB011427
KNApSAcK IDNot Available
Chemspider ID55612
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61712
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037361
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.. .