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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:01 UTC
Update Date2023-02-21 17:19:01 UTC
HMDB IDHMDB0029680
Secondary Accession Numbers
  • HMDB29680
Metabolite Identification
Common Name2,6-Dimethoxy-4-methylphenol
Description2,6-Dimethoxy-4-methylphenol 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. 2,6-Dimethoxy-4-methylphenol is a caramel, eugenol, and medicinal tasting compound. 2,6-Dimethoxy-4-methylphenol has been detected, but not quantified in, fishes. This could make 2,6-dimethoxy-4-methylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethoxy-4-methylphenol.
Structure
Data?1676999941
Synonyms
ValueSource
2,6-Dimethoxy-4-methyl-phenolHMDB
2,6-Dimethoxy-4-methylphenol, 9ciHMDB
2,6-Dimethoxy-P-cresolHMDB
4-Methyl-2,6-dimethoxyphenolHMDB
4-Methyl-2,6-dimethoxyphenol (4-methylsyringol)HMDB
4-MethylsyringolHMDB
FEMA 3704HMDB
Phenol, 4-methyl-2,6-dimethoxyHMDB
Syringol, 4-methylHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Name2,6-dimethoxy-4-methylphenol
Traditional Name2,6-dimethoxy-4-methylphenol
CAS Registry Number6638-05-7
SMILES
COC1=CC(C)=CC(OC)=C1O
InChI Identifier
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
InChI KeyZFBNNSOJNZBLLS-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
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Anisole
  • Phenoxy compound
  • P-cresol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point36 °CNot Available
Boiling Point145.00 to 146.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility2173 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.859 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.22 g/LALOGPS
logP1.71ALOGPS
logP1.87ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.01 m³·mol⁻¹ChemAxon
Polarizability17.74 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]+138.62231661259
DarkChem[M-H]-136.99331661259
DeepCCS[M+H]+139.0330932474
DeepCCS[M-H]-135.82230932474
DeepCCS[M-2H]-172.74630932474
DeepCCS[M+Na]+148.04330932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.532859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethoxy-4-methylphenolCOC1=CC(C)=CC(OC)=C1O2355.7Standard polar33892256
2,6-Dimethoxy-4-methylphenolCOC1=CC(C)=CC(OC)=C1O1407.8Standard non polar33892256
2,6-Dimethoxy-4-methylphenolCOC1=CC(C)=CC(OC)=C1O1463.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethoxy-4-methylphenol,1TMS,isomer #1COC1=CC(C)=CC(OC)=C1O[Si](C)(C)C1467.7Semi standard non polar33892256
2,6-Dimethoxy-4-methylphenol,1TBDMS,isomer #1COC1=CC(C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C1733.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxy-4-methylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-615983e715e733ef9a092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxy-4-methylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-00vi-8690000000-62e44c19e923dcdcc8872017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxy-4-methylphenol 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 - 2,6-Dimethoxy-4-methylphenol 10V, Positive-QTOFsplash10-014i-0900000000-48d7cabf4d2223396f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 20V, Positive-QTOFsplash10-014i-0900000000-b8c6df2224b707a42d732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 40V, Positive-QTOFsplash10-0v5j-7900000000-79ec71a33f4c8674e8722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 10V, Negative-QTOFsplash10-014i-0900000000-34952f92c621652e974a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 20V, Negative-QTOFsplash10-014i-0900000000-fd0beb8f093205bceb9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 40V, Negative-QTOFsplash10-0kms-8900000000-5bd38eb0c635a05efa032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 10V, Positive-QTOFsplash10-014r-0900000000-618d7bcd950b31cde17f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 20V, Positive-QTOFsplash10-014i-2900000000-20ce7507ea621c0133312021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 40V, Positive-QTOFsplash10-014j-9100000000-5751515e944c8c0954c52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 10V, Negative-QTOFsplash10-014i-0900000000-6dc4bdec95461e1d73662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 20V, Negative-QTOFsplash10-000i-1900000000-c7159e96abadad4b5a1a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-methylphenol 40V, Negative-QTOFsplash10-014i-6900000000-ad2ee6b29ab5ce06841f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000865
KNApSAcK IDNot Available
Chemspider ID210530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound240925
PDB IDNot Available
ChEBI ID446746
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037511
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.. .