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Molecule
1,1-Dimethylethyl 4-Hydroxybenzoate
CAS: 25804-49-3 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25804-49-3
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
25804-49-3
SMILES
CC(C)(C)OC(=O)c1ccc(O)cc1
InChI Key
WHWMOMRHHQLBQQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 4-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, 1,1-dimethylethyl ester Synonym
- Benzoic acid, p-hydroxy-, tert-butyl ester Synonym
- 1,1-Dimethylethyl 4-hydroxybenzoate Synonym
- tert-Butyl 4-hydroxybenzoate Synonym
- p-Hydroxybenzoic acid tert-butyl ester Synonym
- 4-(tert-Butoxycarbonyl)phenol Synonym
- tert-Butyl p-hydroxybenzoate Synonym
- 4-Hydroxybenzoic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
