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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:18:32 UTC
Update Date2019-07-23 07:13:15 UTC
HMDB IDHMDB0059945
Secondary Accession Numbers
  • HMDB59945
Metabolite Identification
Common Name2-(4-Methylphenyl)-1,3-dioxan-5-ol
Description2-(4-Methylphenyl)-1,3-dioxan-5-ol belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 2-(4-Methylphenyl)-1,3-dioxan-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1563865995
SynonymsNot Available
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Name2-(4-methylphenyl)-1,3-dioxan-5-ol
Traditional Name2-(4-methylphenyl)-1,3-dioxan-5-ol
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)C1OCC(O)CO1
InChI Identifier
InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3
InChI KeyIIDQVIGMKXQUDM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Meta-dioxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP0.86ALOGPS
logP1.84ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.44 m³·mol⁻¹ChemAxon
Polarizability21.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0l4l-3900000000-87d27d3d6470ef7dbde0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-7910000000-b1744e41e6a142ee9cefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2900000000-48fc36cd05aed50f829dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9600000000-99a2c4bf5d502c89ceacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-da3b16a760dd83784487Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-ea4c85e5a486e05bba75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xu-8900000000-fcc768011bc7a2fe7528Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-399fcbaee04db7a8605bSpectrum
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52856
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available