Tolualdehyde glyceryl acetal (CHEM032993)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:51:18 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032993
Identification
Common NameTolualdehyde glyceryl acetal
ClassSmall Molecule
DescriptionFlavouring ingredient for beverages, baked goods, puddings and candies
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Dioxan-5-ol, 2-(methylphenyl)- (mixed isomers)HMDB
2-(Methylphenyl)-1,3-dioxan-5-olHMDB
2-(Methylphenyl)-1,3-dioxolane-4-methanolHMDB
FEMA 3067HMDB
Tolylaldehyde glyceryl acetalHMDB
Chemical FormulaC66H84O18
Average Molecular Mass1165.362 g/mol
Monoisotopic Mass1164.566 g/mol
CAS Registry NumberNot Available
IUPAC Name2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol
Traditional Name2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol
SMILESCC1=CC=C(C=C1)C1OCC(CO)O1.CC1=CC=C(C=C1)C1OCC(O)CO1.CC1=CC(=CC=C1)C1OCC(CO)O1.CC1=CC(=CC=C1)C1OCC(O)CO1.CC1=CC=CC=C1C1OCC(CO)O1.CC1=CC=CC=C1C1OCC(O)CO1
InChI IdentifierInChI=1S/6C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11;1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;1-8-3-2-4-9(5-8)11-13-6-10(12)7-14-11;1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11;1-8-4-2-3-5-10(8)11-13-6-9(12)7-14-11;1-8-4-2-3-5-10(8)11-13-7-9(6-12)14-11/h4*2-5,10-12H,6-7H2,1H3;2*2-5,9,11-12H,6-7H2,1H3
InChI KeyBMZXTVAOESSPPI-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
  • Meta-dioxolane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP1.84ChemAxon
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity52.44 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings12ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-e519e9a0146194e57270Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-e519e9a0146194e57270Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-e519e9a0146194e57270Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-b12148372ed11fdc9399Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-b12148372ed11fdc9399Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-b12148372ed11fdc9399Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039672
FooDB IDFDB019301
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available