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Showing Compound 2,6-Dimethoxy-4-methylphenol (FDB000865)

Record Information
Version1.0
Creation date2010-04-08 22:04:44 UTC
Update date2019-11-26 02:55:33 UTC
Primary IDFDB000865
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethoxy-4-methylphenol
Description2,6-Dimethoxy-4-methylphenol, also known as 2,6-dimethoxy-p-cresol or 4-methyl-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. 2,6-Dimethoxy-4-methylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 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.
CAS Number6638-05-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
2,6-Dimethoxy-4-methylphenol, 9CIdb_source
4-methyl-2,6-dimethoxyphenolbiospider
Phenol, 2,6-dimethoxy-4-methyl-biospider
Predicted 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 RuleYesChemAxon
Chemical FormulaC9H12O3
IUPAC name2,6-dimethoxy-4-methylphenol
InChI IdentifierInChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
InChI KeyZFBNNSOJNZBLLS-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(C)=CC(OC)=C1O
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 64.27%; H 7.19%; O 28.54%DFC
Melting PointMp 36°DFC
Boiling PointBp12 145°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-615983e715e733ef9a09JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00vi-8690000000-62e44c19e923dcdcc887JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-48d7cabf4d2223396f9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-b8c6df2224b707a42d73JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v5j-7900000000-79ec71a33f4c8674e872JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-34952f92c621652e974aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-fd0beb8f093205bceb9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kms-8900000000-5bd38eb0c635a05efa03JSpectraViewer
ChemSpider ID210530
ChEMBL IDCHEMBL205268
KEGG Compound IDNot Available
Pubchem Compound ID240925
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29680
CRC / DFC (Dictionary of Food Compounds) IDBLP77-G:BKL54-W
EAFUS ID2311
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037511
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
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoke
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medicinal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
eugenol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
root
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  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