Back to Search
1,1-Dimethylethyl 4-Hydroxybenzoate
CAS: 25804-49-3 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25804-49-3
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
1,1-Dimethylethyl 4-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, 1,1-dimethylethyl ester
Benzoic acid, p-hydroxy-, tert-butyl ester
1,1-Dimethylethyl 4-hydroxybenzoate
tert-Butyl 4-hydroxybenzoate
p-Hydroxybenzoic acid tert-butyl ester
4-(tert-Butoxycarbonyl)phenol
tert-Butyl p-hydroxybenzoate
4-Hydroxybenzoic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3
Key Properties
Melting Point
130-132 °C @ Solvent: Diethyl ether, Ligroine
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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHWMOMRHHQLBQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.3475 | RDKit |
| Molar Refractivity | 53.27530000000004 | RDKit |
