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Molecule
Pentaerythritol, Tetraacetate
CAS: 597-71-7 · C13H20O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 597-71-7
- Molecular Formula
- C13H20O8
- Molecular Mass
- 304.30 g/mol
Identifiers
CAS Registry Number
597-71-7
SMILES
CC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChI Key
OUHCZCFQVONTOC-UHFFFAOYSA-N
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
Names and Synonyms
- Pentaerythritol, Tetraacetate Synonym
- 1,3-Propanediol, 2,2-bis[(acetyloxy)methyl]-, 1,3-diacetate Synonym
- Pentaerythritol, tetraacetate Synonym
- 1,3-Propanediol, 2,2-bis[(acetyloxy)methyl]-, diacetate Synonym
- Normo-level Synonym
- Normosterol Synonym
- TAPE Synonym
- Pentaerythrityl tetraacetate Synonym
- NSC 1841 Synonym
- [3-Acetyloxy-2,2-bis(acetyloxymethyl)propyl] acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.30 g/mol | CAS Common Chemistry |
| 304.295 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 |
| 105.2 Ų | RDKit | |
| LogP | 0.2251999999999994 | RDKit |
| 0.2252 | RDKit | |
| Molar Refractivity | 68.96500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 304.11581759999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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
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MW = 304.30 g/mol. Edit any field — others recompute live.
