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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:16:25 UTC
Update Date2022-03-07 02:55:59 UTC
HMDB IDHMDB0038925
Secondary Accession Numbers
  • HMDB38925
Metabolite Identification
Common Name(4-Hydroxy-3-methoxyphenyl)ethanol
Description(4-Hydroxy-3-methoxyphenyl)ethanol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety (4-Hydroxy-3-methoxyphenyl)ethanol has been detected, but not quantified in, olives (Olea europaea) and olive oil. This could make (4-hydroxy-3-methoxyphenyl)ethanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (4-Hydroxy-3-methoxyphenyl)ethanol.
Structure
Data?1563863281
Synonyms
ValueSource
2-(4-Guaiacyl)-ethanolHMDB
2-(4-Hydroxy-3-methoxyphenyl)-ethanolHMDB
3-Methoxy-4-hydroxyphenylethanolHMDB, MeSH
4-(2-Hydroxyethyl)-2-methoxyphenolHMDB
4-(2-Hydroxyethyl)guaiacolHMDB
4-Hydroxy-3-methoxy-benzeneethanolHMDB
4-Hydroxy-3-methoxybenzeneethanolHMDB
4-Hydroxy-3-methoxyphenethanolHMDB
4-Hydroxy-3-methoxyphenethyl alcoholHMDB
4-Hydroxy-3-methoxyphenylethyl alcoholHMDB
Guaiacyl ethanolHMDB
Homovanilline alcoholHMDB
Homovanillyl alcoholHMDB
Alcohol, hydroxymethoxyphenethylMeSH
3 Methoxy 4 hydroxyphenylethanolMeSH
Hydroxymethoxyphenethyl alcoholMeSH
MHPEMeSH
MOPETMeSH
MethoxyhydroxyphenylethanolMeSH
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Name4-(2-hydroxyethyl)-2-methoxyphenol
Traditional Namehomovanillyl alcohol
CAS Registry Number2380-78-1
SMILES
COC1=C(O)C=CC(CCO)=C1
InChI Identifier
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
InChI KeyXHUBSJRBOQIZNI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Tyrosol derivative
  • Tyrosol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point40 - 42 °CNot Available
Boiling Point316.00 to 317.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility80530 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.47Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.6 g/LALOGPS
logP0.95ALOGPS
logP1.03ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.19ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.07 m³·mol⁻¹ChemAxon
Polarizability17.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.42331661259
DarkChem[M-H]-134.31631661259
DeepCCS[M+H]+136.69830932474
DeepCCS[M-H]-132.86830932474
DeepCCS[M-2H]-170.35230932474
DeepCCS[M+Na]+145.89130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-Hydroxy-3-methoxyphenyl)ethanolCOC1=C(O)C=CC(CCO)=C12827.3Standard polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanolCOC1=C(O)C=CC(CCO)=C11503.5Standard non polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanolCOC1=C(O)C=CC(CCO)=C11542.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4-Hydroxy-3-methoxyphenyl)ethanol,1TMS,isomer #1COC1=CC(CCO)=CC=C1O[Si](C)(C)C1628.9Semi standard non polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanol,1TMS,isomer #2COC1=CC(CCO[Si](C)(C)C)=CC=C1O1646.7Semi standard non polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanol,2TMS,isomer #1COC1=CC(CCO[Si](C)(C)C)=CC=C1O[Si](C)(C)C1690.4Semi standard non polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanol,1TBDMS,isomer #1COC1=CC(CCO)=CC=C1O[Si](C)(C)C(C)(C)C1880.9Semi standard non polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanol,1TBDMS,isomer #2COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O1878.1Semi standard non polar33892256
(4-Hydroxy-3-methoxyphenyl)ethanol,2TBDMS,isomer #1COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2159.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-ec18d0012288a1646d7b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol GC-MS (2 TMS) - 70eV, Positivesplash10-00ds-7290000000-e17e60c8a1b9b0a0a16c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 10V, Positive-QTOFsplash10-0uxr-0900000000-e378f4d70decbf0578dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 20V, Positive-QTOFsplash10-0udi-0900000000-76e9dea293f88631d2062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 40V, Positive-QTOFsplash10-0uxr-6900000000-5598684c6eaf9935b19e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 10V, Negative-QTOFsplash10-014i-0900000000-7951a1a8dd3c9753f6462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 20V, Negative-QTOFsplash10-014r-0900000000-970cb3f15302ce8baa7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 40V, Negative-QTOFsplash10-0596-4900000000-d479161434e3f78c8e932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 10V, Positive-QTOFsplash10-0gdi-0900000000-8602c242641f709dc0e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 20V, Positive-QTOFsplash10-066r-1900000000-29fe4c8fcc201ebccd232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 40V, Positive-QTOFsplash10-0570-9500000000-cce89f878e3630a1d5ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 10V, Negative-QTOFsplash10-01bi-0900000000-12edf23b10b6c75daadd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 20V, Negative-QTOFsplash10-00di-0900000000-d4cb1b110dff3578e2e22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Hydroxy-3-methoxyphenyl)ethanol 40V, Negative-QTOFsplash10-01b9-7900000000-3ef50a3f2ff0be2c0ab42021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 643 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 643 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID643
FooDB IDFDB018391
KNApSAcK IDNot Available
Chemspider ID16039
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16928
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1250471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .