2-hydroxyphenylethanol (YMDB02314)

Identification
YMDB IDYMDB02314
Name2-hydroxyphenylethanol
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
Description2-hydroxyphenylethanol, also known as O-(2-hydroxyethyl)phenol or OHPE, belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 2-hydroxyphenylethanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
  • 2-(2-Hydroxyphenyl)ethanol
  • 2-(o-Hydroxyphenyl)ethanol
  • 2-Hydroxyphenethyl alcohol
  • beta-(o-Hydroxyphenyl)ethanol
  • o-(2-Hydroxyethyl)phenol
  • o-Hydroxyphenethyl alcohol
  • 2-Hydroxy-benzeneethanol
  • b-(O-Hydroxyphenyl)ethanol
  • Β-(O-hydroxyphenyl)ethanol
  • O-Hydroxyphenylethanol
  • OHPE
  • 2-Hydroxyphenylethanol
CAS number7768-28-7
WeightAverage: 138.1638
Monoisotopic: 138.068079564
InChI KeyABFCOJLLBHXNOU-UHFFFAOYSA-N
InChIInChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2
IUPAC Name2-(2-hydroxyethyl)phenol
Traditional IUPAC Name2-(2-hydroxyethyl)phenol
Chemical FormulaC8H10O2
SMILESOCCC1=CC=CC=C1O
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility33.2 g/LALOGPS
logP0.78ALOGPS
logP1.19ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.61 m³·mol⁻¹ChemAxon
Polarizability14.68 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, Positivesplash10-0a4i-4900000000-0b029ee6ec726b695e7aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0900000000-e3deb8754a4e38300995JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5900000000-84ca89eb99ed4790a944JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi3-9400000000-72a12d3bb2899265e663JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-38b9fd706c7bfb5cd08aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1900000000-a89f84d6b56aacb1b27dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-e4fa7016d0f9f99caa7fJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Castrillo, J. I., Zeef, L. A., Hoyle, D. C., Zhang, N., Hayes, A., Gardner, D. C., Cornell, M. J., Petty, J., Hakes, L., Wardleworth, L., Rash, B., Brown, M., Dunn, W. B., Broadhurst, D., O'Donoghue, K., Hester, S. S., Dunkley, T. P., Hart, S. R., Swainston, N., Li, P., Gaskell, S. J., Paton, N. W., Lilley, K. S., Kell, D. B., Oliver, S. G. (2007). "Growth control of the eukaryote cell: a systems biology study in yeast." J Biol 6:4.17439666
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID64803
HMDB IDHMDB0168448
Pubchem Compound ID82200
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available