Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2019-11-26 03:11:10 UTC
Primary IDFDB015084
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethoxy-4-propylphenol
Description2,6-Dimethoxy-4-propylphenol 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-propylphenol is a phenolic tasting compound. 2,6-Dimethoxy-4-propylphenol has been detected, but not quantified in, fishes. This could make 2,6-dimethoxy-4-propylphenol 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-propylphenol.
CAS Number6766-82-1
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethoxy-4-propyl-phenolHMDB
4-Propyl-2,6-dimethoxyphenolHMDB
4-PropylsyringolHMDB
FEMA 3729HMDB
Phenol, 2,6-dimethoxy-4-propylHMDB
2,6-Dimethoxy-4-propylphenoldb_source
Phenol, 2,6-dimethoxy-4-propyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP2.75ALOGPS
logP2.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.21 m³·mol⁻¹ChemAxon
Polarizability21.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16O3
IUPAC name2,6-dimethoxy-4-propylphenol
InChI IdentifierInChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3
InChI KeyYHEWWEXPVKCVFY-UHFFFAOYSA-N
Isomeric SMILESCCCC1=CC(OC)=C(O)C(OC)=C1
Average Molecular Weight196.2429
Monoisotopic Molecular Weight196.109944378
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
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenylpropane
  • 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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.32%; H 8.22%; O 24.46%DFC
Melting PointNot Available
Boiling PointBp0.38 115°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,6-Dimethoxy-4-propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-2900000000-518b42227e6c9adc64eeSpectrum
Predicted GC-MS2,6-Dimethoxy-4-propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0umr-7290000000-1ef96edc463c5f7218b2Spectrum
Predicted GC-MS2,6-Dimethoxy-4-propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-54a0d975bc842ddfd32bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-9dfac7da0866d22c7450Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-c479d0c86ab72478baafSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c842ef87a6a0b09f08a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-ffba1c7003dec8e9992cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-3900000000-cab5fff06c12905f2fadSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-be98c24425dfaa2cd53fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-4d59a72cce0b9a6f6c7cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-029j-4900000000-6a8a37bddfae0991ae70Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-38b885e776a822ed8d01Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-f442052b5f83fef0b0d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00pl-9100000000-fb3ac24c47aab9d0cb60Spectrum
NMRNot Available
ChemSpider ID457716
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID524975
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36226
CRC / DFC (Dictionary of Food Compounds) IDJXY24-X:JYC09-X
EAFUS ID3197
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037721
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference