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2′,4′-Dimethylacetophenone
CAS: 89-74-7 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-74-7
Molecular Formula:
C10H12O
Molecular Mass:
148.20 g/mol
Names and Synonyms:
2′,4′-Dimethylacetophenone
Ethanone, 1-(2,4-dimethylphenyl)-
Acetophenone, 2′,4′-dimethyl-
Acetophenone, 2,4-dimethyl-
1-(2,4-Dimethylphenyl)ethanone
2,4-Dimethylacetophenone
2′,4′-Dimethylacetophenone
NSC 15333
2,4-Dimethylphenyl methyl ketone
Identifiers:
SMILES:
CC(=O)c1ccc(C)cc1C
InChI:
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
Key Properties
Boiling Point
228 °C
CAS Common Chemistry
Density
1.01 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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999996 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0135 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 228 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSDSKVWQTONQBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′,4′-Dimethylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5060400000000005 | RDKit |
| Molar Refractivity | 45.920500000000025 | RDKit |
