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Isobutyl Gallate
CAS: 3856-05-1 | C11H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3856-05-1
Molecular Formula:
C11H14O5
Molecular Mass:
226.23 g/mol
Names and Synonyms:
Isobutyl Gallate
Benzoic acid, 3,4,5-trihydroxy-, 2-methylpropyl ester
Gallic acid, isobutyl ester
Isobutyl gallate
NSC 147482
2-Methylpropyl 3,4,5-trihydroxybenzoate
Identifiers:
SMILES:
CC(C)COC(=O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C11H14O5/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6,12-14H,5H2,1-2H3
Key Properties
Melting Point
130-131 °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(OCC(C)C)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O5/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6,12-14H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCLHVCFKZSLALE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | Isobutyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 1.6162000000000003 | RDKit |
| Molar Refractivity | 56.556900000000034 | RDKit |
