Back to Search
2′,4′,6′-Trimethylacetophenone
CAS: 1667-01-2 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1667-01-2
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
2′,4′,6′-Trimethylacetophenone
Ethanone, 1-(2,4,6-trimethylphenyl)-
Acetophenone, 2′,4′,6′-trimethyl-
Acetophenone, 2,4,6-trimethyl-
1-(2,4,6-Trimethylphenyl)ethanone
Acetomesitylene
2′,4′,6′-Trimethylacetophenone
Mesityl methyl ketone
Methyl 2,4,6-trimethylphenyl ketone
Acetylmesitylene
Methyl mesityl ketone
1-Acetyl-2,4,6-trimethylbenzene
1-(2,4,6-Trimethylphenyl)-1-ethanone
NSC 65636
1-Mesitylethanone
1-Mesitylethan-1-one
2-Acetylmesitylene
Identifiers:
SMILES:
CC(=O)c1c(C)cc(C)cc1C
InChI:
InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Density
0.98 g/cm³
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 | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9754 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(=CC(=CC1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWCIICLTKWRWCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′,4′,6′-Trimethylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8144600000000013 | RDKit |
| Molar Refractivity | 50.65750000000003 | RDKit |
