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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:18:19 UTC
Update Date2021-09-14 15:47:57 UTC
HMDB IDHMDB0059941
Secondary Accession Numbers
  • HMDB59941
Metabolite Identification
Common Name[2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol
Description[2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. [2-(3-Methylphenyl)-1,3-dioxolan-4-yl]methanol 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
Thumb
SynonymsNot Available
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Name[2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol
Traditional Name[2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol
CAS Registry NumberNot Available
SMILES
CC1=CC(=CC=C1)C1OCC(CO)O1
InChI Identifier
InChI=1S/C11H14O3/c1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11/h2-5,10-12H,6-7H2,1H3
InChI KeyXLVLEVXYDLRZDW-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-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 Compound12912617
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available