Glycerol tribenzoate Description
Glycerol tribenzoate is a flavouring ingredientGlycerol tribenzoate belongs to the family of Benzoic Acid and Derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Structure
Structure for HMDB29556 (Glycerol tribenzoate)
Synonyms
Value Source 1,2,3-Propanetriol, 1,2,3-tribenzoateHMDB 1,2,3-Propanetriol, tribenzoateHMDB FEMA 3398HMDB Glycerol, tribenzoateHMDB Glyceryl tribenzoateHMDB Mollit bHMDB Plastic aHMDB TribenzoinHMDB Uniplex 260HMDB
Chemical Formlia
C24H20O6 Average Molecliar Weight
404.412 Monoisotopic Molecliar Weight
404.125988372 IUPAC Name
2,3-bis(benzoyloxy)propyl benzoate Traditional Name
2,3-bis(benzoyloxy)propyl benzoate CAS Registry Number
614-33-5 SMILES
InChI Identifier
InChI Key
HIZCTWCPHWUPFU-UHFFFAOYSA-N Chemical Taxonomy Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Kingdom
Organic compounds Super Class
Benzenoids Class
Benzene and substituted derivatives Sub Class
Benzoic acids and derivatives Direct Parent
Benzoic acid esters Alternative Parents
Substituents
Molecliar Framework
Aromatic homomonocyclic compounds External Descriptors
Not Available Ontology Status
Expected but not Quantified Origin
Biofunction
Not Available Application
Cellliar locations
Physical Properties State
Solid Experimental Properties
Property Value Reference Melting Point76 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available
Predicted Properties
Property Value Source Water Solubility0.0018 mg/mLALOGPS logP4.11ALOGPS logP5.65ChemAxon logS-5.3ALOGPS pKa (Strongest Basic)-6.4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area78.9 Å2ChemAxon Rotatable Bond Count11ChemAxon Refractivity109.98 m3·mol-1ChemAxon Polarizability42.44 Å3ChemAxon Number of Rings3ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon
Spectra Spectra
Spectrum Type Description Splash Key Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties Cellliar Locations
Biofluid Locations
Not Available Tissue Location
Not Available Pathways
Not Available Normal Concentrations Not Available Abnormal Concentrations
Not Available Associated Disorders and Diseases Disease References
None Associated OMIM IDs
None External Links DrugBank ID
Not Available DrugBank Metabolite ID
Not Available Phenol Explorer Compound ID
Not Available Phenol Explorer Metabolite ID
Not Available FoodDB ID
FDB000707 KNApSAcK ID
Not Available Chemspider ID
55103 KEGG Compound ID
Not Available BioCyc ID
Not Available BiGG ID
Not Available Wikipedia Link
Not Available NuGOwiki Link
HMDB29556 Metagene Link
HMDB29556 METLIN ID
Not Available PubChem Compound
61156 PDB ID
Not Available ChEBI ID
Not Available
References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .