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1-[2,4,6-Tris(1-Methylethyl)Phenyl]Ethanone
CAS: 2234-14-2 | C17H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2234-14-2
Molecular Formula:
C17H26O
Molecular Mass:
246.39 g/mol
Names and Synonyms:
1-[2,4,6-Tris(1-Methylethyl)Phenyl]Ethanone
Ethanone, 1-[2,4,6-tris(1-methylethyl)phenyl]-
Acetophenone, 2′,4′,6′-triisopropyl-
1-[2,4,6-Tris(1-methylethyl)phenyl]ethanone
2′,4′,6′-Triisopropylacetophenone
2,4,6-Triisopropylacetophenone
1-(2,4,6-Triisopropylphenyl)ethanone
NSC 152212
1-[2,4,6-Tri(propan-2-yl)phenyl]ethanone
1-(2,4,6-Triisopropylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
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
Key Properties
Melting Point
87.5-88 °C
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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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 | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999998 g/mol | RDKit | |
| 246.198365452 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 |
| Molar Refractivity | 78.71350000000005 | RDKit |
