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1-(2,4,5-Trimethylphenyl)Ethanone
CAS: 2040-07-5 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2040-07-5
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
1-(2,4,5-Trimethylphenyl)Ethanone
Ethanone, 1-(2,4,5-trimethylphenyl)-
Acetophenone, 2′,4′,5′-trimethyl-
1-(2,4,5-Trimethylphenyl)ethanone
2′,4′,5′-Trimethylacetophenone
2,4,5-Trimethylacetophenone
NSC 833
1-(2,4,5-Trimethylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(C)c(C)cc1C
InChI:
InChI=1S/C11H14O/c1-7-5-9(3)11(10(4)12)6-8(7)2/h5-6H,1-4H3
Key Properties
Boiling Point
246.5 °C
CAS Common Chemistry
Melting Point
10.5 °C
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 | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 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 |
| Molar Refractivity | 50.65750000000003 | RDKit |
