Record Information
Version1.0
Creation date2010-04-08 22:04:44 UTC
Update date2018-01-23 18:46:38 UTC
Primary IDFDB000865
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethoxy-4-methylphenol
DescriptionPresent in smoked fish and pork. Flavouring ingredient. 2,6-Dimethoxy-4-methylphenol is found in fishes and animal foods.
CAS Number6638-05-7
Structure
Thumb
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
Bioavailability1ChemAxon
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
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 Key
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
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