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2,4,6-Trimethylbenzophenone
CAS: 954-16-5 | C16H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
954-16-5
Molecular Formula:
C16H16O
Molecular Mass:
224.30 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzophenone
Methanone, phenyl(2,4,6-trimethylphenyl)-
Benzophenone, 2,4,6-trimethyl-
Phenyl(2,4,6-trimethylphenyl)methanone
Mesityl phenyl ketone
2,4,6-Trimethylbenzophenone
Benzoylmesitylene
Phenyl 2,4,6-trimethylphenyl ketone
NSC 26923
Identifiers:
SMILES:
Cc1cc(C)c(C(=O)c2ccccc2)c(C)c1
InChI:
InChI=1S/C16H16O/c1-11-9-12(2)15(13(3)10-11)16(17)14-7-5-4-6-8-14/h4-10H,1-3H3
Key Properties
Boiling Point
326.5-327 °C @ Press: 777 Torr
CAS Common Chemistry
Melting Point
35 °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 | 224.30 g/mol | CAS Common Chemistry |
| 224.30300000000003 g/mol | RDKit | |
| 224.120115132 g/mol | RDKit | |
| Boiling Point | 326.5-327 °C @ Press: 777 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C(=CC(=CC2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O/c1-11-9-12(2)15(13(3)10-11)16(17)14-7-5-4-6-8-14/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HPAFOABSQZMTHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8428600000000026 | RDKit |
| Molar Refractivity | 70.52750000000003 | RDKit |
