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Molecule
Cetyl Gallate
CAS: 5026-65-3 · C23H38O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5026-65-3
- Molecular Formula
- C23H38O5
- Molecular Mass
- 394.55 g/mol
Identifiers
CAS Registry Number
5026-65-3
SMILES
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI Key
TYCUSKFOGZNIBO-UHFFFAOYSA-N
InChI
InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
Names and Synonyms
- Cetyl Gallate Synonym
- Benzoic acid, 3,4,5-trihydroxy-, hexadecyl ester Synonym
- Gallic acid, hexadecyl ester Synonym
- 1-Hexadecanol, gallate Synonym
- Nipagallin CE Synonym
- Progallin CE Synonym
- Cetyl gallate Synonym
- Palmityl gallate Synonym
- Gallic acid, cetyl ester Synonym
- Hexadecyl gallate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.55 g/mol | CAS Common Chemistry |
| 394.552 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TYCUSKFOGZNIBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5-100 °C | CAS Common Chemistry |
| Name | Cetyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 6.441500000000008 | RDKit |
| 6.4415 | RDKit | |
| 6.15 | chempirical lib | |
| Molar Refractivity | 112.03090000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 394.2719243159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 394.55 g/mol. Edit any field — others recompute live.
