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1-(2-Ethoxyphenyl)Ethanone
CAS: 2142-67-8 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2142-67-8
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
1-(2-Ethoxyphenyl)Ethanone
Ethanone, 1-(2-ethoxyphenyl)-
Acetophenone, 2′-ethoxy-
1-(2-Ethoxyphenyl)ethanone
2′-Ethoxyacetophenone
o-Ethoxyacetophenone
1-(2-Ethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
CCOc1ccccc1C(C)=O
InChI:
InChI=1S/C10H12O2/c1-3-12-10-7-5-4-6-9(10)8(2)11/h4-7H,3H2,1-2H3
Key Properties
Melting Point
36-40 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999995 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-12-10-7-5-4-6-9(10)8(2)11/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVGMOUGXQYQZOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-40 °C | CAS Common Chemistry |
| Name | 1-(2-Ethoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2879000000000005 | RDKit |
| Molar Refractivity | 47.615500000000026 | RDKit |
