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Butyl Gallate
CAS: 1083-41-6 | C11H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1083-41-6
Molecular Formula:
C11H14O5
Molecular Mass:
226.23 g/mol
Names and Synonyms:
Butyl Gallate
Benzoic acid, 3,4,5-trihydroxy-, butyl ester
Gallic acid, butyl ester
Butyl gallate
Progallin butyl
Butyl 3,4,5-trihydroxybenzoate
NSC 33956
Identifiers:
SMILES:
CCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3
Key Properties
Melting Point
133-134 °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 | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.084123548 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOPOEBVTQYAOSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | Butyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 1.7603000000000002 | RDKit |
| Molar Refractivity | 56.626900000000035 | RDKit |
