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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
Names and Synonyms:
Cetyl Gallate
Benzoic acid, 3,4,5-trihydroxy-, hexadecyl ester
Gallic acid, hexadecyl ester
1-Hexadecanol, gallate
Nipagallin CE
Progallin CE
Cetyl gallate
Palmityl gallate
Gallic acid, cetyl ester
Hexadecyl gallate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
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
Key Properties
Melting Point
99.5-100 °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 | 394.55 g/mol | CAS Common Chemistry |
| 394.552 g/mol | RDKit | |
| 394.2719243159999 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 |
| LogP | 6.441500000000008 | RDKit |
| Molar Refractivity | 112.03090000000006 | RDKit |
