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2,4,6-Tris(1,1-Dimethylethyl)Benzenamine
CAS: 961-38-6 | C18H31N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
961-38-6
Molecular Formula:
C18H31N
Molecular Mass:
261.45 g/mol
Names and Synonyms:
2,4,6-Tris(1,1-Dimethylethyl)Benzenamine
Benzenamine, 2,4,6-tris(1,1-dimethylethyl)-
Aniline, 2,4,6-tri-tert-butyl-
2,4,6-Tris(1,1-dimethylethyl)benzenamine
2,4,6-Tri-tert-butylaniline
2,4,6-Tris(tert-butyl)aniline
2,4,6-Tritert-butylaniline
Identifiers:
SMILES:
CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1
InChI:
InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
Key Properties
Melting Point
144.5-145.5 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 261.45 g/mol | CAS Common Chemistry |
| 261.4529999999999 g/mol | RDKit | |
| 261.245649992 g/mol | RDKit | |
| Canonical SMILES | NC=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REJGDSCBQPJPQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144.5-145.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1-dimethylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 5.161300000000005 | RDKit |
| Molar Refractivity | 86.95440000000006 | RDKit |
