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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:12 UTC
Update Date2019-07-23 06:10:07 UTC
HMDB IDHMDB0032012
Secondary Accession Numbers
  • HMDB32012
Metabolite Identification
Common Name4-Hydroxy-3-methoxybenzenemethanol
Description4-Hydroxy-3-methoxybenzenemethanol is found in fruits. 4-Hydroxy-3-methoxybenzenemethanol is a constituent of Capsicum species; flavouring ingredient
Structure
Data?1563862207
Synonyms
ValueSource
4-Hydroxy-3-methoxy-benzenemethanolChEBI
4-Hydroxy-3-methoxybenzyl alcoholChEBI
3-Methoxy-4-hydroxybenzyl alcoholHMDB
4-(Hydroxymethyl)-2-methoxyphenolHMDB
4-HYDROXY-3-methoxy-benzyl alcoholHMDB
4-Hydroxy-3-methoxybenzenemethanol, 9ciHMDB
4-Hydroxy-3-methoxyphenyl methanolHMDB
4-Hydroxy-3-methoxyphenylmethanolHMDB
a,4-Dihydroxy-3-methoxytolueneHMDB
FEMA 3737HMDB
V 0018 (Alcohol)HMDB
Vanillic alcoholHMDB
Vanillin alcoholHMDB
VanillolHMDB
Vanillyl alcoholHMDB
Vanillyl-alcoholHMDB
Chemical FormulaC8H10O3
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
IUPAC Name4-(hydroxymethyl)-2-methoxyphenol
Traditional Namevanillyl alcohol
CAS Registry Number498-00-0
SMILES
COC1=C(O)C=CC(CO)=C1
InChI Identifier
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
InChI KeyZENOXNGFMSCLLL-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
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzyl alcohol
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Primary alcohol
  • Aromatic alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point114 - 115 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility29.4 g/LALOGPS
logP0.5ALOGPS
logP0.74ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.32 m³·mol⁻¹ChemAxon
Polarizability15.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-05ot-1980000000-90c0d7b9d5ab2ad49ebdJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-05ot-1980000000-90c0d7b9d5ab2ad49ebdJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-1900000000-4bfb638326b97e8c9eebJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00gi-7390000000-dfd8ee944e68b10e2514JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-0udr-0900000000-cae1bb4557de8c5c425eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-0udi-0900000000-a953d3d5aa4c7a4bbb1dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0900000000-8cec776a8684a3c300baJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-c5e19bc7f2c583cdd9d1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-5900000000-5795c57b2d2294956f78JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-da35d09bba9c4f0150c1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uki-1900000000-bddb6a9312eb8cd5304dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-8b1a492cf5623f10508dJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008710
KNApSAcK IDNot Available
Chemspider ID56139
KEGG Compound IDC06317
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVanillyl_alcohol
METLIN IDNot Available
PubChem Compound62348
PDB IDNot Available
ChEBI ID18353
Food Biomarker OntologyNot Available
VMH 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.. .