GLYCERYL TRIBENZOATE
- Iupac Name：2,3-dibenzoyloxypropyl benzoate
- CAS No.: 614-33-5
- Molecular Weight：404.418
- Modify Date.: 2022-11-29 07:46
- Introduction:
Glyceryl tribenzoate has a little or no odor.
DryPowder|Solid|white crystalline solid with little or no odour
Glycerol tribenzoate is a benzoate ester.
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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(EC#)
- 210-379-6
- 1.6 Molecular Formula
- C24H20O6 (isomer)
- 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 InChIkey
- 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 Density
- 1.243
- 2.1 Melting point
- 68-72℃
- 2.1 Boiling point
- 548.9°C at 760 mmHg
- 2.1 Refractive index
- 1.591
- 2.1 Flash Point
- 238.1°C
- 2.1 Precise Quality
- 404.12600
- 2.1 PSA
- 78.90000
- 2.1 logP
- 3.92600
- 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. Safety and Handling
- 3.1 Safety Statements
- Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
- 3.1 Safety
- Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
4. 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
6. Synthesis Route
614-33-5Total: 14 Synthesis Route
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Yield: null
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8. Other Information
- 8.0 Production
- 100,000 - 500,000 lb
- 8.1 Manufacturing Info
- Plastics product manufacturing|1,2,3-Propanetriol, 1,2,3-tribenzoate: ACTIVE
- 8.2 Use Classification
- Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
9. Computational chemical data
- Molecular Weight: 404.418g/mol
- Molecular Formula: C24H20O6
- Compound Is Canonicalized: True
- XLogP3-AA: 4.9
- Exact Mass: 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==
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11. Realated Product Infomation
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