Back to Search
Molecule
Pentaerythritol, Tetrabenzoate
CAS: 4196-86-5 · C33H28O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4196-86-5
- Molecular Formula
- C33H28O8
- Molecular Mass
- 552.58 g/mol
Identifiers
CAS Registry Number
4196-86-5
SMILES
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChI Key
MINJAOUGXYRTEI-UHFFFAOYSA-N
InChI
InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
Names and Synonyms
- Pentaerythritol, Tetrabenzoate Systematic Name
- 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate Synonym
- Pentaerythritol, tetrabenzoate Synonym
- 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoate Synonym
- Benzoflex S 552 Synonym
- NSC 166502 Synonym
- Pentaerythrityl tetrabenzoate Synonym
- [3-Benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.58 g/mol | CAS Common Chemistry |
| 552.5790000000003 g/mol | RDKit | |
| 552.579 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(COC(=O)C=1C=CC=CC1)(COC(=O)C=2C=CC=CC2)COC(=O)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MINJAOUGXYRTEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.8 °C | CAS Common Chemistry |
| Name | Pentaerythritol, tetrabenzoate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| 105.2 Ų | RDKit | |
| LogP | 5.400800000000006 | RDKit |
| 5.4008 | RDKit | |
| Molar Refractivity | 149.3309999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1515 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 552.178417856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 552.58 g/mol. Edit any field — others recompute live.
