Back to Search
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
Names and Synonyms:
Octyl Gallate
Benzoic acid, 3,4,5-trihydroxy-, octyl ester
Gallic acid, octyl ester
Octyl gallate
Progallin O
Stabilizer GA 8
n-Octyl gallate
Octyl 3,4,5-trihydroxybenzoate
NSC 97419
E 311
PPC 17
Identifiers:
SMILES:
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
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
Key Properties
Melting Point
101-104 °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 | 282.34 g/mol | CAS Common Chemistry |
| 282.336 g/mol | RDKit | |
| 282.14672380400003 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 |
| LogP | 3.320700000000003 | RDKit |
| Molar Refractivity | 75.09490000000002 | RDKit |
