You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:16:25 UTC
Update Date2019-07-23 06:28:01 UTC
HMDB IDHMDB0038925
Secondary Accession Numbers
  • HMDB38925
Metabolite Identification
Common Name(4-Hydroxy-3-methoxyphenyl)ethanol
Description(4-Hydroxy-3-methoxyphenyl)ethanol is isolated from various plant species (4-Hydroxy-3-methoxyphenyl)ethanol is a constituent of mandibular secretion of honeybees [CCD].
Structure
Data?1563863281
Synonyms
ValueSource
2-(4-Guaiacyl)-ethanolHMDB
2-(4-Hydroxy-3-methoxyphenyl)-ethanolHMDB
3-Methoxy-4-hydroxyphenylethanolHMDB
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
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
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Tyrosol
  • Tyrosol derivative
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point40 - 42 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.47Not Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-ec18d0012288a1646d7bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ds-7290000000-e17e60c8a1b9b0a0a16cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0900000000-e378f4d70decbf0578dcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-76e9dea293f88631d206JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-6900000000-5598684c6eaf9935b19eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-7951a1a8dd3c9753f646JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0900000000-970cb3f15302ce8baa7eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-4900000000-d479161434e3f78c8e93JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 643 details
UrineExpected but not Quantified Not 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
FoodDB 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
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.. .