Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2015-07-20 23:28:13 UTC
Primary IDFDB016289
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethoxy-4-(1-propenyl)phenol
Description2,6-Dimethoxy-4-(1-propenyl)phenol, also known as 4-(1-propenyl)-2,6-dimethoxy(e)-phenol, 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-(1-propenyl)phenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethoxy-4-(1-propenyl)phenol is a sweet and spicy tasting compound.
CAS Number6635-22-9
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethoxy-4-propenyl phenolHMDB
2,6-Dimethoxy-4-[(1E)-1-propenyl]phenolHMDB
4-(1-Propenyl)-2,6-dimethoxy(e)-phenolHMDB
4-(1-Propenyl)-2,6-dimethoxyphenolHMDB
Phenol, 4-(1-propenyl)-2,6-dimethoxyHMDB
2,6-Dimethoxy-4-(1-propenyl)phenoldb_source
2,6-dimethoxy-4-[(1E)-1-propenyl]phenolbiospider
FEMA 3728db_source
Phenol, 4-(1-propenyl)-2,6-dimethoxy, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP2.66ALOGPS
logP2.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.33 m³·mol⁻¹ChemAxon
Polarizability21.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O3
IUPAC name2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol
InChI IdentifierInChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+
InChI KeyYFHOHYAUMDHSBX-SNAWJCMRSA-N
Isomeric SMILESCOC1=CC(\C=C\C)=CC(OC)=C1O
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
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
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • 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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.02%; H 7.26%; O 24.71%DFC
Melting PointNot Available
Boiling PointBp0.13 135°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, Positivesplash10-00mo-1900000000-328d90cd1a018837a181JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-6390000000-72164fff6e1287ac30aeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8d9aefeccffbac7515f4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-9f6f76340ed8b8002074JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9700000000-8f550cbc8d8718dd09a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-a9927c3ea14485017d35JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-ef4ffaa5079ada729df1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-2900000000-53a6558e9d0b33ef43b0JSpectraViewer
ChemSpider ID4509721
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352905
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37271
CRC / DFC (Dictionary of Food Compounds) IDHBZ76-Z:KQD24-K
EAFUS ID3175
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037711
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  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