Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2015-07-20 21:33:25 UTC
Primary IDFDB000707
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerol tribenzoate
DescriptionGlycerol tribenzoate, also known as fema 3398 or mollit b, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Glycerol tribenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Glycerol tribenzoate is a balsamic, benzophenone, and clean tasting compound.
CAS Number614-33-5
Structure
Thumb
Synonyms
SynonymSource
Glycerol tribenzoic acidGenerator
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
1,3-Bis(benzoyloxy)propan-2-yl benzoic acidGenerator
Glycerol tribenzoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP4.11ALOGPS
logP5.65ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity109.98 m³·mol⁻¹ChemAxon
Polarizability42.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H20O6
IUPAC name2,3-bis(benzoyloxy)propyl benzoate
InChI IdentifierInChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2
InChI KeyHIZCTWCPHWUPFU-UHFFFAOYSA-N
Isomeric SMILESO=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight404.412
Monoisotopic Molecular Weight404.125988372
Classification
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Tricarboxylic acid or derivatives
  • Benzoyl
  • Glycerolipid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 71.28%; H 4.98%; O 23.74%DFC
Melting PointMp 76° (72°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-2950000000-0a51d4e2e2ad788e54c7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-0791700000-7ab08917e0ca8e89f453JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0960100000-7e6dcc4911c0daf02002JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-8ad6697419f8ef24b466JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ul0-1950600000-7583715e2a82af3b4609JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3920000000-987f57d149487b7dc666JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-6900000000-9e41e7138d5edfbd5f66JSpectraViewer
ChemSpider ID55103
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61156
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29556
CRC / DFC (Dictionary of Food Compounds) IDBGV25-K:BFS71-Z
EAFUS ID1524
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025141
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
plastic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzophenone
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference