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Glyceryl Tribenzoate
CAS: 614-33-5 | C24H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-33-5
Molecular Formula:
C24H20O6
Molecular Mass:
404.42 g/mol
Names and Synonyms:
Glyceryl Tribenzoate
1,2,3-Propanetriol, 1,2,3-tribenzoate
Glycerol, tribenzoate
1,2,3-Propanetriol, tribenzoate
Glyceryl tribenzoate
Tribenzoin
Benzoflex S 404
Uniplex 260
NSC 2230
Identifiers:
SMILES:
O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
76 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.42 g/mol | CAS Common Chemistry |
| 404.41800000000006 g/mol | RDKit | |
| 404.12598836 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)C=1C=CC=CC1)COC(=O)C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HIZCTWCPHWUPFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | Glyceryl tribenzoate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 3.926000000000003 | RDKit |
| Molar Refractivity | 109.09450000000001 | RDKit |
