Showing Compound Glycerol tribenzoate (FDB000707)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2015-07-20 21:33:25 UTC

Primary ID

FDB000707

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glycerol tribenzoate

Description

Glycerol tribenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Glycerol tribenzoate is a balsamic, benzophenone, and clean tasting compound. Based on a literature review very few articles have been published on Glycerol tribenzoate.

CAS Number

614-33-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Glycerol tribenzoic acid	Generator
1,2,3-Propanetriol, 1,2,3-tribenzoate	HMDB
1,2,3-Propanetriol, tribenzoate	HMDB
FEMA 3398	HMDB
Glycerol, tribenzoate	HMDB
Glyceryl tribenzoate	HMDB
Mollit b	HMDB
Plastic a	HMDB
Tribenzoin	HMDB
Uniplex 260	HMDB
1,3-Bis(benzoyloxy)propan-2-yl benzoic acid	Generator
Glycerol tribenzoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.11	ALOGPS
logP	5.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	109.98 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C24H20O6

IUPAC name

2,3-bis(benzoyloxy)propyl benzoate

InChI Identifier

InChI=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 Key

HIZCTWCPHWUPFU-UHFFFAOYSA-N

Isomeric SMILES

O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1

Average Molecular Weight

404.412

Monoisotopic Molecular Weight

404.125988372

Classification

Description

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

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 71.28%; H 4.98%; O 23.74%	DFC
Melting Point	Mp 76° (72°)	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Glycerol tribenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bu0-2950000000-0a51d4e2e2ad788e54c7	Spectrum
Predicted GC-MS	Glycerol tribenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-0791700000-7ab08917e0ca8e89f453	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0960100000-7e6dcc4911c0daf02002	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-8ad6697419f8ef24b466	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ul0-1950600000-7583715e2a82af3b4609	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3920000000-987f57d149487b7dc666	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-6900000000-9e41e7138d5edfbd5f66	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-0950200000-fa28f90d2355e95b48f3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0910000000-5da4db96ff1207b62d43	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-3900000000-c627a1f547fe4844e058	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00c0-2950200000-11502a3bb2a604c47eaf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05di-5900000000-a29aacbc5ead8411917d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-fa75ef14c246b9769f02	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55103

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61156

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29556

CRC / DFC (Dictionary of Food Compounds) ID

BGV25-K:BFS71-Z

EAFUS ID

1524

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1025141

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
plastic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzophenone	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.