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2,4,6-Tris(1-Methylethyl)Benzoic Acid
CAS: 49623-71-4 | C16H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49623-71-4
Molecular Formula:
C16H24O2
Molecular Mass:
248.37 g/mol
Names and Synonyms:
2,4,6-Tris(1-Methylethyl)Benzoic Acid
Benzoic acid, 2,4,6-tris(1-methylethyl)-
Benzoic acid, 2,4,6-triisopropyl-
2,4,6-Tris(1-methylethyl)benzoic acid
2,4,6-Triisopropylbenzoic acid
2,4,6-Triisopropylphenylcarboxylic acid
NSC 60075
Identifiers:
SMILES:
CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
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)
Key Properties
Melting Point
186-187 °C
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 | 248.37 g/mol | CAS Common Chemistry |
| 248.36599999999996 g/mol | RDKit | |
| 248.177630008 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 |
| Molar Refractivity | 75.66830000000006 | RDKit |
