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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-01-09 12:11:21 UTC
Update Date2019-07-23 07:12:45 UTC
HMDB IDHMDB0059712
Secondary Accession Numbers
  • HMDB59712
Metabolite Identification
Common Name3-Hydroxybenzyl alcohol
Description3-Hydroxybenzyl alcohol, also known as 3-hydroxybenzenemethanol or 3-methylol phenol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 3-Hydroxybenzyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Hydroxybenzyl alcohol exists in all living organisms, ranging from bacteria to humans. It is a pink or beige to brown crystalline powder, soluble in water.
Structure
Data?1563865965
Synonyms
ValueSource
3-HydroxybenzenemethanolChEBI
3-Methylol phenolHMDB
m-Hydroxybenzyl alcoholHMDB
Meta-hydroxybenzyl alcoholHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name3-(hydroxymethyl)phenol
Traditional Name3-hydroxybenzyl alcohol
CAS Registry Number620-24-6
SMILES
OCC1=CC=CC(O)=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChI KeyOKVJCVWFVRATSG-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
  • Benzyl alcohol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available123.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00002100
Predicted Molecular Properties
PropertyValueSource
Water Solubility62.4 g/LALOGPS
logP10(0.47) g/LALOGPS
logP10(0.9) g/LChemAxon
logS10(-0.3) g/LALOGPS
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.85 m³·mol⁻¹ChemAxon
Polarizability12.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.14831661259
DarkChem[M-H]-121.28931661259
DeepCCS[M+H]+122.94130932474
DeepCCS[M-H]-119.17730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxybenzyl alcoholOCC1=CC=CC(O)=C12536.5Standard polar33892256
3-Hydroxybenzyl alcoholOCC1=CC=CC(O)=C11364.6Standard non polar33892256
3-Hydroxybenzyl alcoholOCC1=CC=CC(O)=C11383.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxybenzyl alcohol,1TMS,isomer #1C[Si](C)(C)OCC1=CC=CC(O)=C11454.2Semi standard non polar33892256
3-Hydroxybenzyl alcohol,1TMS,isomer #2C[Si](C)(C)OC1=CC=CC(CO)=C11412.9Semi standard non polar33892256
3-Hydroxybenzyl alcohol,2TMS,isomer #1C[Si](C)(C)OCC1=CC=CC(O[Si](C)(C)C)=C11473.5Semi standard non polar33892256
3-Hydroxybenzyl alcohol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC(O)=C11672.8Semi standard non polar33892256
3-Hydroxybenzyl alcohol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(CO)=C11629.7Semi standard non polar33892256
3-Hydroxybenzyl alcohol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C11919.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fv-9700000000-e88b6a74c4bab04d31422017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-7920000000-6bdf9c7f3ab8803092ea2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-00kf-9100000000-858bc80d8bc19aaa08072021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 35V, Negative-QTOFsplash10-00di-3900000000-d90b639d86793bb78dcc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 35V, Negative-QTOFsplash10-00di-0900000000-90756f7a5b85f14d75452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-00dl-7900000000-bf93661fcf3e217935302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-0006-9000000000-9a5bc7c835a518b808602021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 10V, Positive-QTOFsplash10-056r-0900000000-5bac6b05b6dd551bd2d92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 20V, Positive-QTOFsplash10-0a4i-1900000000-0149745df08f2dc032422017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 40V, Positive-QTOFsplash10-05r0-9200000000-44a3b30a9fa0c2b3b6902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-00di-1900000000-446da9facebfa9f424e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-00dl-8900000000-8b8b9c0ad1d3cc45f0802017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-0006-9000000000-b7d6cb2640d7f514710f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 10V, Negative-QTOFsplash10-00dl-5900000000-81465b92d3618f29af3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 20V, Negative-QTOFsplash10-006x-9500000000-a22a05f2dbf41f14463c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 40V, Negative-QTOFsplash10-00kf-9000000000-eb390c3560308ec23c102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 10V, Positive-QTOFsplash10-0a4i-0900000000-c31917cd03f5f8b05bf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 20V, Positive-QTOFsplash10-0a4i-6900000000-3a3dabc1a768717e0cc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol 40V, Positive-QTOFsplash10-00or-9100000000-9b3ca3af08cc99898fef2021-09-22Wishart 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 LocationsNot Available
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 IDNot Available
KNApSAcK IDC00000776
Chemspider IDNot Available
KEGG Compound IDC03351
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGastrodigenin
METLIN IDNot Available
PubChem Compound102
PDB IDNot Available
ChEBI ID17069
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]