5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran (CHEM026739)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:12:30 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026739
Identification
Common Name5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran
ClassSmall Molecule
Description5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran is found in beverages. 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran is a constituent of a fungus obtained from wintergreen (Gaultheria procumbens)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Hydroxy-a-(4-methyl-3-pentenyl)-2-benzofuranmethanol, 9ciHMDB
Chemical FormulaC15H18O3
Average Molecular Mass246.302 g/mol
Monoisotopic Mass246.126 g/mol
CAS Registry Number197971-79-2
IUPAC Name2-(1-hydroxy-5-methylhex-4-en-1-yl)-1-benzofuran-5-ol
Traditional Name2-(1-hydroxy-5-methylhex-4-en-1-yl)-1-benzofuran-5-ol
SMILESCC(C)=CCCC(O)C1=CC2=CC(O)=CC=C2O1
InChI IdentifierInChI=1S/C15H18O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,13,16-17H,3,5H2,1-2H3
InChI KeyPQFYUXKMWDLCDV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Fatty alcohol
  • Benzofuran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Secondary alcohol
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.1 g/LALOGPS
logP3.5ALOGPS
logP3.14ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.72 m³·mol⁻¹ChemAxon
Polarizability28.06 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, Positivesplash10-03di-5910000000-2c9435cca1f3a04403e7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-9015000000-503eb65fcc5ae5541d48Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-91732dce5e4be6e724fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-9350000000-c0f18b8598966e8e0d5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xu-9500000000-c630140c01feedd47d13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-8e0d1b7633a7540a706eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pk-4890000000-9f89256d66eb6fb9ac56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-4900000000-02fa58a21a5ca7c153e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0390000000-137ee205ce89caf660dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0790000000-5ccd7dadb85076a1d497Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-8900000000-3e4a8a9c0707103a9dbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-8970000000-65d9d867abc1bb0da214Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-4940000000-7d10324e9a11ffb4c343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8900000000-3d47afa5d013796ed24bSpectrum
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 IDHMDB0031916
FooDB IDFDB008604
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8785796
ChEBI IDNot Available
PubChem Compound ID10610429
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.