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Molecule
1-[2,4,6-Tris(1-Methylethyl)Phenyl]Ethanone
CAS: 2234-14-2 · C17H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2234-14-2
- Molecular Formula
- C17H26O
- Molecular Mass
- 246.39 g/mol
Identifiers
CAS Registry Number
2234-14-2
SMILES
CC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChI Key
SGRDDUKVLKWIBZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3
Names and Synonyms
- 1-[2,4,6-Tris(1-Methylethyl)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[2,4,6-tris(1-methylethyl)phenyl]- Synonym
- Acetophenone, 2′,4′,6′-triisopropyl- Synonym
- 1-[2,4,6-Tris(1-methylethyl)phenyl]ethanone Synonym
- 2′,4′,6′-Triisopropylacetophenone Synonym
- 2,4,6-Triisopropylacetophenone Synonym
- 1-(2,4,6-Triisopropylphenyl)ethanone Synonym
- NSC 152212 Synonym
- 1-[2,4,6-Tri(propan-2-yl)phenyl]ethanone Synonym
- 1-(2,4,6-Triisopropylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999998 g/mol | RDKit | |
| 246.394 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(=CC(=CC1C(C)C)C(C)C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGRDDUKVLKWIBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.5-88 °C | CAS Common Chemistry |
| Name | 1-[2,4,6-Tris(1-methylethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.259400000000005 | RDKit |
| 5.2594 | RDKit | |
| 4.97 | chempirical lib | |
| Molar Refractivity | 78.71350000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 246.198365452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 246.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O.
