Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-01-09 12:11:21 UTC
Update Date2019-01-11 20:54:10 UTC
HMDB IDHMDB0059709
Secondary Accession Numbers
  • HMDB59709
Metabolite Identification
Common Name2-Hydroxybenzyl alcohol
Description2-Hydroxybenzyl alcohol (CAS Number 90-01-7) is a stable light brown crystalline powder.
Structure
Data?1547240050
Synonyms
ValueSource
2-(Hydroxymethyl)phenolChEBI
2-Hydroxybenzyl alcoholChEBI
SaligeninChEBI
2-MonomethylolphenolMeSH
O-Hydroxybenzyl alcoholMeSH
Salicyl alcohol, monosodium saltMeSH
Salicyl alcohol, disodium saltMeSH
2-Methylol phenolMeSH
Salicyl alcohol, (ar)-isomerMeSH
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name2-(hydroxymethyl)phenol
Traditional Namesaligenin
CAS Registry Number90-01-7
SMILES
OCC1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
InChI KeyCQRYARSYNCAZFO-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
  • 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
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility67.7 g/LALOGPS
logP0.4ALOGPS
logP0.9ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.85 m³·mol⁻¹ChemAxon
Polarizability12.73 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-054k-1930000000-f8172fe371c17c74ba94View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-054k-1930000000-f8172fe371c17c74ba94View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fv-9600000000-4b83c8fac9165343d720View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-9820000000-764178277b32a178f19dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-26796fdc9610ea856527View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-def588b8f7c1a2eba3a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9300000000-ec394c5392261ee22353View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-d7edee8f33d4463aca0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-7900000000-f516d939b84e1234ef9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-43ab8019010e4f0e942bView in MoNA
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
FoodDB IDFDB031162
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02323
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalicyl alcohol
METLIN IDNot Available
PubChem Compound5146
PDB IDNot Available
ChEBI ID16464
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
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 ]