4-Allyl-2,6-dimethyoxphenol (YMDB01614)

Identification
YMDB IDYMDB01614
Name4-Allyl-2,6-dimethyoxphenol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMethoxyeugenol 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. Based on a literature review a significant number of articles have been published on Methoxyeugenol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 2,6-Dimethoxy-4-(2-propenyl)-phenol
  • 2,6-Dimethoxy-4-allylphenol
  • 4-(2-Propenyl)-2,6-dimethoxyphenol (4-allylsyringol)
  • 4-Allyl-2,6-dimethoxyphenol
  • 4-allyl-2,6-dimetoxyphenol
  • 4-allylsyringol
  • 4-Hydroxy-3,5-dimethoxyallylbenzene
  • Methoxyeugenol
  • Phenol, 2,6-dimethoxy-4-(2-propenyl)-
  • Phenol, 4-(2-propenyl)-2,6-dimethoxy
  • Phenol, 4-allyl-2,6-dimethoxy-
  • 2,6-Dimethoxy-4-(2-propenyl)phenol, 9ci
  • 2,6-Dimethoxychavicol
  • 4-(2-Propenyl)-2,6-dimethoxyphenol
  • 4-Allyl-2,6-dimethoxy-phenol
  • 4-Allyl-2,6-dimethoxyphenol, 8ci
  • N-Allylcyclohexylamine
  • Phenol, 2,6-dimethoxy-4-(2-propenyl)- (9ci)
  • Phenol, 4-allyl-2,6-dimethoxy- (8ci)
  • 2,6-Dimethoxy-4-(2-propenyl)phenol
  • 6-Methoxyeugenol
CAS number6627-88-9
WeightAverage: 194.2271
Monoisotopic: 194.094294314
InChI KeyFWMPKHMKIJDEMJ-UHFFFAOYSA-N
InChIInChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3
IUPAC Name2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
Traditional IUPAC Name2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
Chemical FormulaC11H14O3
SMILESCOC1=CC(CC=C)=CC(OC)=C1O
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
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • 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 Descriptors
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
logP2.23ALOGPS
logP2.45ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.34ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.25 m³·mol⁻¹ChemAxon
Polarizability20.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fvl-1900000000-6bb088a84e5d530fd6a9JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0umi-6290000000-ddd8fa9b2271b5e885faJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bf95219cde86264ddd0eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-b3789d49cb1d02ff5e01JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7900000000-2b4993fb9c656f50c42fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-1cb6aa76e853c97dffa4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-7a91ae9052ae5aad302cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-3900000000-2d0b6fcc14c0098a2b40JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-62e0a52145f670b429c1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-9d68b2e71ed843fa1b9aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9100000000-2bed599e076c0fa0e319JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b336d2e98c182ff7e0b0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1900000000-fb6a83b5e663fc04cc80JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9300000000-a8dc328f94fd3fc6319fJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). "Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions." J Agric Food Chem 55:6674-6684.17616208
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID86562
HMDB IDHMDB0041194
Pubchem Compound ID226486
Kegg IDNot Available
ChemSpider ID196968
FOODB IDFDB021092
Wikipedia IDNot Available
BioCyc IDNot Available