Back to Search
Molecule
Octyl Gallate
CAS: 1034-01-1 · C15H22O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1034-01-1
- Molecular Formula
- C15H22O5
- Molecular Mass
- 282.34 g/mol
Identifiers
CAS Registry Number
1034-01-1
SMILES
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI Key
NRPKURNSADTHLJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
Names and Synonyms
- Octyl Gallate Synonym
- Benzoic acid, 3,4,5-trihydroxy-, octyl ester Synonym
- Gallic acid, octyl ester Synonym
- Octyl gallate Synonym
- Progallin O Synonym
- Stabilizer GA 8 Synonym
- n-Octyl gallate Synonym
- Octyl 3,4,5-trihydroxybenzoate Synonym
- NSC 97419 Synonym
- E 311 Synonym
- PPC 17 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.336 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octyl_gallate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRPKURNSADTHLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-104 °C | CAS Common Chemistry |
| Name | Octyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 3.320700000000003 | RDKit |
| 3.3207 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 75.09490000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 282.14672380400003 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
Convert
Quick conversion
MW = 282.34 g/mol. Edit any field — others recompute live.
