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GLYCERYL TRIBENZOATE

CAS：614-33-5
MW:404.418
MF：C24H20O6

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: GLYCERYL TRIBENZOATE

1.2 Synonyms: 1,2,3-Propanetriol, 1,2,3-tribenzoate; 1,2,3-Propanetriol, tribenzoate; 1,2,3-Propanetriyltribenzoate; 1,3-bis(benzoyloxy)propan-2-yl benzoate; 1,3-bis(phenylcarbonyloxy)propan-2-yl benzoate; Benzoflex S 404; Benzoflex S-404; benzoic acid [2-(benzoyloxy)-1-(benzoyloxymethyl)ethyl] ester; Glycerol, tribenzoate; NSC 2230; Tri benzoic acid glyceryl ester; TRIBENZOIN; Uniplex 260;

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1.3 CAS No.: 614-33-5

1.4 CID: 61156

1.5 EINECS: 210-379-6

1.6 Molecular Formula: C24H20O6

1.7 Inchi: 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

1.8 InChkey: HIZCTWCPHWUPFU-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

1.10 Isomers Smiles: C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

2. Properties

2.1 Appearance: DryPowder

2.2 Chemical Properties: Glyceryl tribenzoate has a little or no odor. GLYCERYL TRIBENZOATESupplier

2.3 Physical: DryPowder

2.4 Water Solubility: insoluble in water; some solubility in organic solvents

3. Use and Manufacturing

3.1 Description

Glyceryl tribenzoate has a little or no odor.

DryPowder|Solid|white crystalline solid with little or no odour

Glycerol tribenzoate is a benzoate ester.

4. Safety and Handling

4.1 Safety: Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

SOLID (MINERAL OIL MULL)

Mass

7. Synthesis Route

614-33-5Total: 14 Synthesis Route

98-88-4 251 Suppliers

614-33-5 43 Suppliers

98-88-4 251 Suppliers

614-33-5 43 Suppliers

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8. Precursor and Product

precursor:

96-11-7

98-88-4

56-81-5

65-85-0

93-97-0

119-53-9

106-89-8

532-32-1

product:

18838-10-3

119-53-9

76999-62-7

9. Computed Properties

Molecular Weight：404.418g/mol
Molecular Formula：C₂₄H₂₀O₆
Compound Is Canonicalized：True
Exact Mass：4.9
XLogP3-AA：404.12598835
Monoisotopic Mass：404.12598835
Complexity：522
Rotatable Bond Count：11
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：78.9
Heavy Atom Count：：30
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADBSgmAIwCIAABACIAiDSCAACAAAkAAAIiAEACMgJJjKANRiCMQAlwAEKqYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==