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Molecule
3,5-Bis(1,1-Dimethylethyl)Benzoic Acid
CAS: 16225-26-6 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16225-26-6
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
16225-26-6
SMILES
CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1
InChI Key
NCTSLPBQVXUAHR-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
Names and Synonyms
- 3,5-Bis(1,1-Dimethylethyl)Benzoic Acid Synonym
- Benzoic acid, 3,5-bis(1,1-dimethylethyl)- Synonym
- Benzoic acid, 3,5-di-tert-butyl- Synonym
- 3,5-Bis(1,1-dimethylethyl)benzoic acid Synonym
- 3,5-Di-tert-butylbenzoic acid Synonym
- 3,5-Ditert-butylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999997 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=NCTSLPBQVXUAHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172.6-173.0 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3,5-Bis(1,1-dimethylethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.9798000000000027 | RDKit |
| 3.9798 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 70.80130000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 234.161979944 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 = 234.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
