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Molecule
Ethyl Gallate
CAS: 831-61-8 · C9H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 831-61-8
- Molecular Formula
- C9H10O5
- Molecular Mass
- 198.17 g/mol
Identifiers
CAS Registry Number
831-61-8
SMILES
CCOC(=O)c1cc(O)c(O)c(O)c1
InChI Key
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
Names and Synonyms
- Ethyl Gallate Synonym
- Benzoic acid, 3,4,5-trihydroxy-, ethyl ester Synonym
- Gallic acid, ethyl ester Synonym
- Phyllemblin Synonym
- Ethyl gallate Synonym
- Nipagallin A Synonym
- Nipa No. 48 Synonym
- Progallin A Synonym
- 3,4,5-Trihydroxybenzoic acid ethyl ester Synonym
- Ethyl 3,4,5-trihydroxybenzoate Synonym
- NSC 402626 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.17 g/mol | CAS Common Chemistry |
| 198.17399999999998 g/mol | RDKit | |
| 198.174 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_gallate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFPFQHQNJCMNBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | Ethyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 0.9800999999999997 | RDKit |
| 0.9801 | RDKit | |
| Molar Refractivity | 47.392900000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 198.05282342 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
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MW = 198.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O5.
