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1-(2,5-Dimethylphenyl)Ethanone
CAS: 2142-73-6 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2142-73-6
Molecular Formula:
C10H12O
Molecular Mass:
148.20 g/mol
Names and Synonyms:
1-(2,5-Dimethylphenyl)Ethanone
Ethanone, 1-(2,5-dimethylphenyl)-
Acetophenone, 2′,5′-dimethyl-
1-(2,5-Dimethylphenyl)ethanone
2′,5′-Dimethylacetophenone
2,5-Dimethylacetophenone
1-Acetyl-2,5-dimethylbenzene
NSC 6325
1-(2,5-Dimethylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(C)ccc1C
InChI:
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3
Key Properties
Boiling Point
232.5 °C
CAS Common Chemistry
Melting Point
-18.1 °C
CAS Common Chemistry
Density
1.00 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9955 g/cm3 @ Temp: 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 |
| Molar Refractivity | 45.920500000000025 | RDKit |
