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Molecule
2,4,6-Tri-Tert-Butylpyrimidine
CAS: 67490-21-5 · C16H28N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67490-21-5
- Molecular Formula
- C16H28N2
- Molecular Mass
- 248.41 g/mol
Identifiers
CAS Registry Number
67490-21-5
SMILES
CC(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1
InChI Key
VYWSYEDVFVGRGG-UHFFFAOYSA-N
InChI
InChI=1S/C16H28N2/c1-14(2,3)11-10-12(15(4,5)6)18-13(17-11)16(7,8)9/h10H,1-9H3
Names and Synonyms
- 2,4,6-Tri-Tert-Butylpyrimidine Synonym
- 2,4,6-Tris(1,1-dimethylethyl)pyrimidine Synonym
- Pyrimidine, 2,4,6-tris(1,1-dimethylethyl)- Synonym
- 2,4,6-Tri-tert-butylpyrimidine Synonym
- 2,4,6-Tritert-butylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.41 g/mol | CAS Common Chemistry |
| 248.41399999999996 g/mol | RDKit | |
| 248.414 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Tri-tert-butylpyrimidine | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N2/c1-14(2,3)11-10-12(15(4,5)6)18-13(17-11)16(7,8)9/h10H,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYWSYEDVFVGRGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1-dimethylethyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 4.369100000000004 | RDKit |
| 4.3691 | RDKit | |
| 4.57 | chempirical lib | |
| Molar Refractivity | 78.13200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 248.22524889599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 248.41 g/mol. Edit any field — others recompute live.
