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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:41 UTC
Update Date2019-01-11 19:48:08 UTC
HMDB IDHMDB0034241
Secondary Accession Numbers
  • HMDB34241
Metabolite Identification
Common Name4-Methoxybenzyl alcohol
Description4-Methoxybenzyl alcohol is found in anise. 4-Methoxybenzyl alcohol is isolated from vanilla, aniseed oil, sweet osmanthus (Osmanthus fragrans) flowers and tarragon (Artemisia dracunculus). 4-Methoxybenzyl alcohol is used in flower perfumes and flavouring
Structure
Data?1547236088
Synonyms
ValueSource
P-Methoxybenzyl alcoholChEMBL
(4-Methoxyphenyl)methanolHMDB
4-AnisylalcoholHMDB
4-Methoxy-benzenemethanolHMDB
4-MethoxybenzenemethanolHMDB
Anis alcoholHMDB
Anise alcoholHMDB
Anisic alcoholHMDB
Anisyl alcoholHMDB
FEMA 2099HMDB
Jandajel(TM)-wangHMDB
P-AnisalcoholHMDB
P-Anisol alcoholHMDB
P-Anisyl alcoholHMDB
P-Methoxy-benzyl alcoholHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name(4-methoxyphenyl)methanol
Traditional NameP-methoxybenzyl alcohol
CAS Registry Number105-13-5
SMILES
COC1=CC=C(CO)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChI KeyMSHFRERJPWKJFX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Methoxybenzene
  • Phenol ether
  • Benzyl alcohol
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point24 - 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 20 °CNot Available
LogP1.10Not Available
Predicted Properties
PropertyValueSource
Water Solubility16.6 g/LALOGPS
logP1.28ALOGPS
logP1.05ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9800000000-cfcd0815c0a87cd7d527JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-7900000000-ce52521c68b1292fe73cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9800000000-cfcd0815c0a87cd7d527JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-7900000000-ce52521c68b1292fe73cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-4900000000-480951750ad690ec58d7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8900000000-eba3d2a9408e5ee5717aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-2b7cd82afea1ccde069cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-60414e61582c91a8035fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9400000000-54784f51783310b2295fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-531de348cc7d75f5611eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-39011f0839e664873de7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-9700000000-bea4188e793f6b6931b9JSpectraViewer | MoNA
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 IDFDB012554
KNApSAcK IDNot Available
Chemspider ID21105859
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnisyl alcohol
METLIN IDNot Available
PubChem Compound7738
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.. .