Identification
YMDB IDYMDB01404
Name1-(4-hydroxyphenyl)ethanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1-(4-hydroxyphenyl)ethanol, also known as 4-(1-hydroxyethyl)phenol, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 1-(4-hydroxyphenyl)ethanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-(4-hydroxyphenyl)ethanol exists in both E. coli (prokaryote) and yeast (eukaryote).
Structure
Thumb
Synonyms
  • 1-(4'-Hydroxyphenyl)ethanol
  • 4-Hydroxy-a-methyl-benzenemethanol
  • 4-Hydroxy-a-methylbenzyl alcohol
  • 4-Hydroxy-alpha-methyl-benzenemethanol
  • 4-Hydroxy-alpha-methylbenzyl alcohol
  • 4-Hydroxy-α-methyl-benzenemethanol
  • 4-Hydroxy-α-methylbenzyl alcohol
  • 4-(1-Hydroxyethyl)phenol
CAS numberNot Available
WeightAverage: 138.1638
Monoisotopic: 138.068079564
InChI KeyPMRFBLQVGJNGLU-UHFFFAOYSA-N
InChIInChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3
IUPAC Name4-(1-hydroxyethyl)phenol
Traditional IUPAC Name1-(4'-hydroxyphenyl)ethanol
Chemical FormulaC8H10O2
SMILES[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])(O[H])C([H])([H])[H]
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic 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 Solubility42.6 g/LALOGPS
logP1.02ALOGPS
logP1.32ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.27 m³·mol⁻¹ChemAxon
Polarizability14.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
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, Positivesplash10-00di-9700000000-5686c69c8ec02e6a1e85JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0900000000-cf2dbac715329e7bb348JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-2900000000-213f3e0b9989ca6d8f5fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-9500000000-1e43b18fba8e6a885766JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-1fd9135e5360394ceae2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-5d8fee376732c4f69f0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-2e18a24e5b91a661e01eJSpectraViewer
References
References:
  • Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID31042
HMDB IDNot Available
Pubchem Compound ID22666647
Kegg IDC13638
ChemSpider ID92862
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available