Back to Search
Pentaerythritol, Tetraacetate
CAS: 597-71-7 | C13H20O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
597-71-7
Molecular Formula:
C13H20O8
Molecular Mass:
304.30 g/mol
Names and Synonyms:
Pentaerythritol, Tetraacetate
1,3-Propanediol, 2,2-bis[(acetyloxy)methyl]-, 1,3-diacetate
Pentaerythritol, tetraacetate
1,3-Propanediol, 2,2-bis[(acetyloxy)methyl]-, diacetate
Normo-level
Normosterol
TAPE
Pentaerythrityl tetraacetate
NSC 1841
[3-Acetyloxy-2,2-bis(acetyloxymethyl)propyl] acetate
Identifiers:
SMILES:
CC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChI:
InChI=1S/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3
Key Properties
Melting Point
83.5 °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 | 304.30 g/mol | CAS Common Chemistry |
| 304.295 g/mol | RDKit | |
| 304.11581759999996 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(COC(=O)C)(COC(=O)C)COC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUHCZCFQVONTOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | Pentaerythritol, tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| LogP | 0.2251999999999994 | RDKit |
| Molar Refractivity | 68.96500000000003 | RDKit |
