4-ALLYL-2,6-DIMETHOXYPHENOL (CHEM004651)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:53:18 UTC
Update Date2016-11-09 01:09:24 UTC
Accession NumberCHEM004651
Identification
Common Name4-ALLYL-2,6-DIMETHOXYPHENOL
ClassSmall Molecule
DescriptionA member of the class of phenols that is phenol substituted by an allyl group at position 4 and methoxy groups at positions 2 and 6 respectively.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,6-Dimethoxy-4-(2-propenyl)-phenolHMDB
2,6-Dimethoxy-4-(2-propenyl)phenol, 9ciHMDB
2,6-Dimethoxy-4-allylphenolHMDB, MeSH
2,6-DimethoxychavicolHMDB
4-(2-Propenyl)-2,6-dimethoxyphenolHMDB
4-Allyl-2,6-dimethoxy-phenolHMDB
4-Allyl-2,6-dimethoxyphenolHMDB
4-Allyl-2,6-dimethoxyphenol, 8ciHMDB
4-Allyl-2,6-dimetoxyphenolHMDB
4-AllylsyringolHMDB, MeSH
4-Hydroxy-3,5-dimethoxyallylbenzeneHMDB, MeSH
N-AllylcyclohexylamineHMDB
Phenol, 2,6-dimethoxy-4-(2-propenyl)- (9ci)HMDB
Phenol, 4-(2-propenyl)-2,6-dimethoxyHMDB
Phenol, 4-allyl-2,6-dimethoxy- (8ci)HMDB
2,6-Dimethoxy-4-(2-propenyl)phenolMeSH
6-MethoxyeugenolMeSH
Chemical FormulaC11H14O3
Average Molecular Mass194.227 g/mol
Monoisotopic Mass194.094 g/mol
CAS Registry Number6627-88-9
IUPAC Name2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
Traditional Name2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
SMILESCOC1=CC(CC=C)=CC(OC)=C1O
InChI IdentifierInChI=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
InChI KeyFWMPKHMKIJDEMJ-UHFFFAOYSA-N
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fvl-1900000000-6bb088a84e5d530fd6a9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0umi-6290000000-ddd8fa9b2271b5e885faSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bf95219cde86264ddd0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-b3789d49cb1d02ff5e01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7900000000-2b4993fb9c656f50c42fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-1cb6aa76e853c97dffa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-7a91ae9052ae5aad302cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-3900000000-2d0b6fcc14c0098a2b40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-62e0a52145f670b429c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-9d68b2e71ed843fa1b9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9100000000-2bed599e076c0fa0e319Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b336d2e98c182ff7e0b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1900000000-fb6a83b5e663fc04cc80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9300000000-a8dc328f94fd3fc6319fSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041194
FooDB IDFDB021092
Phenol Explorer IDNot Available
KNApSAcK IDC00055253
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID196968
ChEBI ID86562
PubChem Compound ID226486
Kegg Compound IDNot Available
YMDB IDYMDB01614
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.