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Molecule
1-(2,4,5-Trimethylphenyl)Ethanone
CAS: 2040-07-5 · C11H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2040-07-5
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
2040-07-5
SMILES
CC(=O)c1cc(C)c(C)cc1C
InChI Key
GENBEGZNCBFHSU-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-7-5-9(3)11(10(4)12)6-8(7)2/h5-6H,1-4H3
Names and Synonyms
- 1-(2,4,5-Trimethylphenyl)Ethanone Synonym
- Ethanone, 1-(2,4,5-trimethylphenyl)- Synonym
- Acetophenone, 2′,4′,5′-trimethyl- Synonym
- 1-(2,4,5-Trimethylphenyl)ethanone Synonym
- 2′,4′,5′-Trimethylacetophenone Synonym
- 2,4,5-Trimethylacetophenone Synonym
- NSC 833 Synonym
- 1-(2,4,5-Trimethylphenyl)ethan-1-one 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 | |
| Boiling Point | 246.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=C(C(=CC1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-7-5-9(3)11(10(4)12)6-8(7)2/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GENBEGZNCBFHSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.5 °C | CAS Common Chemistry |
| Name | 1-(2,4,5-Trimethylphenyl)ethanone | 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...
10 ppm
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1
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
