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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:41 UTC
Update Date2023-02-21 17:24:05 UTC
HMDB IDHMDB0034241
Secondary Accession Numbers
  • HMDB34241
Metabolite Identification
Common Name4-Methoxybenzyl alcohol
Description4-Methoxybenzyl alcohol belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 4-Methoxybenzyl alcohol is a sweet, caramel, and chocolate tasting compound. 4-Methoxybenzyl alcohol is found, on average, in the highest concentration within anises (Pimpinella anisum). 4-Methoxybenzyl alcohol has also been detected, but not quantified in, herbs and spices. This could make 4-methoxybenzyl alcohol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl alcohol.
Structure
Data?1677000245
Synonyms
ValueSource
P-Methoxybenzyl alcoholChEMBL, HMDB, MeSH
(4-Methoxyphenyl)methanolHMDB
4-AnisylalcoholHMDB
4-Methoxy-benzenemethanolHMDB
4-MethoxybenzenemethanolHMDB
Anis alcoholHMDB
Anise alcoholHMDB
Anisic alcoholHMDB
Anisyl alcoholHMDB, MeSH
FEMA 2099HMDB
Jandajel(TM)-wangHMDB
P-AnisalcoholHMDB
P-Anisol alcoholHMDB
P-Anisyl alcoholHMDB
P-Methoxy-benzyl alcoholHMDB
4-Methoxybenzyl alcoholMeSH
AnisalcoholMeSH
Para-methoxybenzyl alcoholMeSH
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
Description 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
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzyl alcohol
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24 - 25 °CNot Available
Boiling Point259.00 to 260.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2 mg/mL at 20 °CNot Available
LogP1.10Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.84131661259
DarkChem[M-H]-126.94931661259
DeepCCS[M+H]+132.49230932474
DeepCCS[M-H]-128.66230932474
DeepCCS[M-2H]-165.85330932474
DeepCCS[M+Na]+141.27830932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.332859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methoxybenzyl alcoholCOC1=CC=C(CO)C=C12289.6Standard polar33892256
4-Methoxybenzyl alcoholCOC1=CC=C(CO)C=C11204.2Standard non polar33892256
4-Methoxybenzyl alcoholCOC1=CC=C(CO)C=C11295.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methoxybenzyl alcohol,1TMS,isomer #1COC1=CC=C(CO[Si](C)(C)C)C=C11395.1Semi standard non polar33892256
4-Methoxybenzyl alcohol,1TBDMS,isomer #1COC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C11612.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl alcohol EI-B (Non-derivatized)splash10-052r-9800000000-cfcd0815c0a87cd7d5272017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl alcohol EI-B (Non-derivatized)splash10-052r-7900000000-ce52521c68b1292fe73c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl alcohol EI-B (Non-derivatized)splash10-052r-9800000000-cfcd0815c0a87cd7d5272018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl alcohol EI-B (Non-derivatized)splash10-052r-7900000000-ce52521c68b1292fe73c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-4900000000-480951750ad690ec58d72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8900000000-eba3d2a9408e5ee5717a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl alcohol 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-Methoxybenzyl alcohol 10V, Positive-QTOFsplash10-000i-0900000000-2b7cd82afea1ccde069c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 20V, Positive-QTOFsplash10-000i-0900000000-60414e61582c91a8035f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 40V, Positive-QTOFsplash10-0pb9-9400000000-54784f51783310b2295f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 10V, Negative-QTOFsplash10-000i-0900000000-531de348cc7d75f5611e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 20V, Negative-QTOFsplash10-052r-0900000000-39011f0839e664873de72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 40V, Negative-QTOFsplash10-0adi-9700000000-bea4188e793f6b6931b92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 10V, Positive-QTOFsplash10-00dr-0900000000-e28924dfd5c72778077d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 20V, Positive-QTOFsplash10-00di-5900000000-041247f8b6b44b3240e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 40V, Positive-QTOFsplash10-0fb9-9100000000-666b97b7f1da0cc6f9362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 10V, Negative-QTOFsplash10-000i-0900000000-66cb8151491181aac7372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 20V, Negative-QTOFsplash10-059i-1900000000-7acda567908023c28aa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl alcohol 40V, Negative-QTOFsplash10-00di-6900000000-dde6f22d475aadf05ea82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB012554
KNApSAcK IDC00053979
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001251
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.. .