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Molecule
4-(1,1-Dimethylethyl)-3-Methoxybenzoic Acid
CAS: 79822-46-1 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79822-46-1
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
79822-46-1
SMILES
COc1cc(C(=O)O)ccc1C(C)(C)C
InChI Key
CSJQLIMNCLFPLZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)
Names and Synonyms
- 4-(1,1-Dimethylethyl)-3-Methoxybenzoic Acid Systematic Name
- Benzoic acid, 4-(1,1-dimethylethyl)-3-methoxy- Synonym
- m-Anisic acid, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)-3-methoxybenzoic acid Synonym
- 4-tert-Butyl-3-methoxybenzoic acid Synonym
- 3-Methoxy-4-t-butylbenzoic acid Synonym
- 3-Methoxy-4-tert-butyl-Benzoic acid Synonym
- 3-Methoxy-4-tert-butylbenzoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.257 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(OC)=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CSJQLIMNCLFPLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)-3-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.690900000000001 | RDKit |
| 2.6909 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 58.65330000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
