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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 Weight:
148.20499999999996 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.20 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 232.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC(=CC=C1C)C)C None | Legacy Database |
| cas-density | 0.9955 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AWKBVLVKQQRRFQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -18.1 °C None | Legacy Database |
| cas-name | 1-(2,5-Dimethylphenyl)ethanone None | Legacy Database |
| LogP | 2.5060400000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.20499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.920500000000025 | RDKit |
