(E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol (CHEM034559)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:00:40 UTC
Update Date2016-11-09 01:21:09 UTC
Accession NumberCHEM034559
Identification
Common Name(E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol
ClassSmall Molecule
Description(E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol is found in green vegetables. (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol is produced by asparagus (Asparagus officinalis) cell cultures.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H14O3
Average Molecular Mass266.291 g/mol
Monoisotopic Mass266.094 g/mol
CAS Registry Number166762-98-7
IUPAC Name4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol
Traditional Name4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol
SMILESOC1=CC=C(OC\C=C/C#CC2=CC=C(O)C=C2)C=C1
InChI IdentifierInChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1-
InChI KeyGXRXAVMCQJHRCM-IWQZZHSRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class4-alkoxyphenols
Direct Parent4-alkoxyphenols
Alternative Parents
Substituents
  • 4-alkoxyphenol
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.011 g/LALOGPS
logP4.06ALOGPS
logP3.93ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.05 m³·mol⁻¹ChemAxon
Polarizability28.36 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08gl-2920000000-7f41d77908fe0c8b6695Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ej-5729000000-3577bdec24bc5a9147dcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-9ef94de1e0a88cfbe73dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0920000000-c4ea06d689bd27cd9bbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-9700000000-e6be753213e13ec6a38fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-482ebc2301e015e6d2b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0920000000-5bbe12425c6a1493185bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-d5d5ec65b00c757802eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-0970000000-b43897d720800a826f76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0920000000-4ea6d56f005afaf3f2d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-1900000000-98596fdb62b5c2d034f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-9e37b1aa36ef4343921eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0940000000-846a3dfae9e333ad1bbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1900000000-c4bda8401f4a628fe083Spectrum
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 IDHMDB0041447
FooDB IDFDB021400
Phenol Explorer IDNot Available
KNApSAcK IDC00043298
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777572
ChEBI ID174490
PubChem Compound ID131753147
Kegg Compound IDNot Available
YMDB IDNot Available
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.