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Showing Compound (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene (FDB014126)

Record Information
Version1.0
Creation date2010-04-08 22:11:05 UTC
Update date2019-11-26 03:09:33 UTC
Primary IDFDB014126
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene
Description(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene has been detected, but not quantified in, herbs and spices. This could make (e,e)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene.
CAS Number72448-90-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP5.76ALOGPS
logP5.41ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity93.96 m³·mol⁻¹ChemAxon
Polarizability35.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H22O2
IUPAC name1-methoxy-4-[(1E,5E)-6-(4-methoxyphenyl)hexa-1,5-dien-1-yl]benzene
InChI IdentifierInChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3/b7-5+,8-6+
InChI KeyFWOYMKXDIXNXIC-KQQUZDAGSA-N
Isomeric SMILESCOC1=CC=C(\C=C\CC\C=C\C2=CC=C(OC)C=C2)C=C1
Average Molecular Weight294.3875
Monoisotopic Molecular Weight294.161979948
Classification
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-007k-0930000000-5f1da6e8359b48005f30Spectrum
Predicted GC-MS(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-9c71e6e4b7d431516c602016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0970000000-7afada762abd12bdc4c72016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0faj-2920000000-a50f4601d2fd7ada1a912016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-48246e7afe162dbbaec52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-ad2847688c10a597af672016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-0290000000-54e2b2a16402573f9dfd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-ee4ceca682ae15c720e32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-0980000000-5f73bea40ac444091def2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009f-0690000000-a41f0da9483a97a927d52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-3da68b1e5bfbe6ebf3402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-bf0e43b7570f198f51af2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xv-0970000000-3df6e3f97525d25b28852021-09-24View Spectrum
NMRNot Available
ChemSpider ID9316065
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11140953
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35443
CRC / DFC (Dictionary of Food Compounds) IDBFB51-M:JOC86-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference