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Molecule
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
Identifiers
CAS Registry Number
89-74-7
SMILES
CC(=O)c1ccc(C)cc1C
InChI Key
HSDSKVWQTONQBJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
Names and Synonyms
- 2′,4′-Dimethylacetophenone Synonym
- Ethanone, 1-(2,4-dimethylphenyl)- Synonym
- Acetophenone, 2′,4′-dimethyl- Synonym
- Acetophenone, 2,4-dimethyl- Synonym
- 1-(2,4-Dimethylphenyl)ethanone Synonym
- 2,4-Dimethylacetophenone Synonym
- 2′,4′-Dimethylacetophenone Synonym
- NSC 15333 Synonym
- 2,4-Dimethylphenyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999996 g/mol | RDKit | |
| 148.205 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0135 g/cm3 @ 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 |
| 2.506 | RDKit | |
| Molar Refractivity | 45.920500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 148.20 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
