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Molecule
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
Identifiers
CAS Registry Number
54547-34-1
SMILES
CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChI Key
OWVAEQAOZDETGQ-UHFFFAOYSA-N
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
Names and Synonyms
- Trimethylolpropane Tribenzoate Common Name
- 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, 1,3-dibenzoate Synonym
- 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, dibenzoate Synonym
- Trimethylolpropane tribenzoate Synonym
- 2-[(Benzoyloxy)methyl]-2-ethyl-1,3-propanediol] dibenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.50 g/mol | CAS Common Chemistry |
| 446.49900000000014 g/mol | RDKit | |
| 446.499 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 |
| 4.9538 | RDKit | |
| Molar Refractivity | 122.89750000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 446.17293855199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 446.50 g/mol. Edit any field — others recompute live.
