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Molecule
2,4,6-Tris(1-Methylethyl)Benzoic Acid
CAS: 49623-71-4 · C16H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49623-71-4
- Molecular Formula
- C16H24O2
- Molecular Mass
- 248.37 g/mol
Identifiers
CAS Registry Number
49623-71-4
SMILES
CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
InChI Key
ULVHAZFBJJXIDO-UHFFFAOYSA-N
InChI
InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
Names and Synonyms
- 2,4,6-Tris(1-Methylethyl)Benzoic Acid Systematic Name
- Benzoic acid, 2,4,6-tris(1-methylethyl)- Synonym
- Benzoic acid, 2,4,6-triisopropyl- Synonym
- 2,4,6-Tris(1-methylethyl)benzoic acid Synonym
- 2,4,6-Triisopropylbenzoic acid Synonym
- 2,4,6-Triisopropylphenylcarboxylic acid Synonym
- NSC 60075 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.37 g/mol | CAS Common Chemistry |
| 248.36599999999996 g/mol | RDKit | |
| 248.366 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(=CC(=CC1C(C)C)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ULVHAZFBJJXIDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | 2,4,6-Tris(1-methylethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.755000000000004 | RDKit |
| 4.755 | RDKit | |
| 4.29 | chempirical lib | |
| Molar Refractivity | 75.66830000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 248.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 248.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O2.
