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Molecule
1-(2,5-Dimethylphenyl)Ethanone
CAS: 2142-73-6 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2142-73-6
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
2142-73-6
SMILES
CC(=O)c1cc(C)ccc1C
InChI Key
AWKBVLVKQQRRFQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3
Names and Synonyms
- 1-(2,5-Dimethylphenyl)Ethanone Synonym
- Ethanone, 1-(2,5-dimethylphenyl)- Synonym
- Acetophenone, 2′,5′-dimethyl- Synonym
- 1-(2,5-Dimethylphenyl)ethanone Synonym
- 2′,5′-Dimethylacetophenone Synonym
- 2,5-Dimethylacetophenone Synonym
- 1-Acetyl-2,5-dimethylbenzene Synonym
- NSC 6325 Synonym
- 1-(2,5-Dimethylphenyl)ethan-1-one 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9955 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 232.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(=CC=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWKBVLVKQQRRFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18.1 °C | CAS Common Chemistry |
| Name | 1-(2,5-Dimethylphenyl)ethanone | 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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MW = 148.20 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
