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4-(1,1-Dimethylethyl)-3-Methoxybenzoic Acid
CAS: 79822-46-1 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79822-46-1
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)-3-Methoxybenzoic Acid
Benzoic acid, 4-(1,1-dimethylethyl)-3-methoxy-
m-Anisic acid, 4-tert-butyl-
4-(1,1-Dimethylethyl)-3-methoxybenzoic acid
4-tert-Butyl-3-methoxybenzoic acid
3-Methoxy-4-t-butylbenzoic acid
3-Methoxy-4-tert-butyl-Benzoic acid
3-Methoxy-4-tert-butylbenzoicacid
Identifiers:
SMILES:
COc1cc(C(=O)O)ccc1C(C)(C)C
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)
Key Properties
Melting Point
150-151 °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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.109944372 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 |
| Molar Refractivity | 58.65330000000003 | RDKit |
