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Trimethylolpropane Tribenzoate
CAS: 54547-34-1 | C27H26O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54547-34-1
Molecular Formula:
C27H26O6
Molecular Mass:
446.50 g/mol
Names and Synonyms:
Trimethylolpropane Tribenzoate
1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, 1,3-dibenzoate
1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, dibenzoate
Trimethylolpropane tribenzoate
2-[(Benzoyloxy)methyl]-2-ethyl-1,3-propanediol] dibenzoate
Identifiers:
SMILES:
CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChI:
InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
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 | 446.50 g/mol | CAS Common Chemistry |
| 446.49900000000014 g/mol | RDKit | |
| 446.17293855199995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(COC(=O)C=1C=CC=CC1)(COC(=O)C=2C=CC=CC2)CC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWVAEQAOZDETGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethylolpropane tribenzoate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 4.953800000000005 | RDKit |
| Molar Refractivity | 122.89750000000004 | RDKit |
