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Molecule
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
Identifiers
CAS Registry Number
1667-01-2
SMILES
CC(=O)c1c(C)cc(C)cc1C
InChI Key
XWCIICLTKWRWCI-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3
Names and Synonyms
- 2′,4′,6′-Trimethylacetophenone Systematic Name
- Ethanone, 1-(2,4,6-trimethylphenyl)- Synonym
- Acetophenone, 2′,4′,6′-trimethyl- Synonym
- Acetophenone, 2,4,6-trimethyl- Synonym
- 1-(2,4,6-Trimethylphenyl)ethanone Synonym
- Acetomesitylene Synonym
- 2′,4′,6′-Trimethylacetophenone Synonym
- Mesityl methyl ketone Synonym
- Methyl 2,4,6-trimethylphenyl ketone Synonym
- Acetylmesitylene Synonym
- Methyl mesityl ketone Synonym
- 1-Acetyl-2,4,6-trimethylbenzene Synonym
- 1-(2,4,6-Trimethylphenyl)-1-ethanone Synonym
- NSC 65636 Synonym
- 1-Mesitylethanone Synonym
- 1-Mesitylethan-1-one Synonym
- 2-Acetylmesitylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.232 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9754 g/cm3 @ 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 |
| 2.8145 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 50.65750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 162.23 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
