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Molecule
Isobutyl Gallate
CAS: 3856-05-1 · C11H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3856-05-1
- Molecular Formula
- C11H14O5
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
3856-05-1
SMILES
CC(C)COC(=O)c1cc(O)c(O)c(O)c1
InChI Key
UCLHVCFKZSLALE-UHFFFAOYSA-N
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
Names and Synonyms
- Isobutyl Gallate Synonym
- Benzoic acid, 3,4,5-trihydroxy-, 2-methylpropyl ester Synonym
- Gallic acid, isobutyl ester Synonym
- Isobutyl gallate Synonym
- NSC 147482 Synonym
- 2-Methylpropyl 3,4,5-trihydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.228 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 |
| 86.99 Ų | RDKit | |
| LogP | 1.6162000000000003 | RDKit |
| 1.6162 | RDKit | |
| 1.47 | chempirical lib | |
| Molar Refractivity | 56.556900000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 226.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O5.
