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Molecule
Para-Tert-Butylbenzoic Acid
CAS: 98-73-7 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-73-7
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
98-73-7
SMILES
CC(C)(C)c1ccc(C(=O)O)cc1
InChI Key
KDVYCTOWXSLNNI-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
Names and Synonyms
- Para-Tert-Butylbenzoic Acid Common Name
- Benzoic acid, 4-(1,1-dimethylethyl)- Synonym
- Benzoic acid, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzoic acid Synonym
- 4-tert-Butylbenzoic acid Synonym
- p-tert-Butylbenzoic acid Synonym
- p-t-Butylbenzoic acid Synonym
- p-tert-Butylphenylcarboxylic acid Synonym
- NSC 4802 Synonym
- 4-t-Butylbenzoic acid Synonym
- 4-Tertiary-butylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Para-tert-Butylbenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KDVYCTOWXSLNNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164.5-165.5 °C | CAS Common Chemistry |
| Name | 4-tert-Butylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.6823000000000006 | RDKit |
| 2.6823 | RDKit | |
| Molar Refractivity | 52.10130000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
