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1-(4-Ethoxyphenyl)Ethanone
CAS: 1676-63-7 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1676-63-7
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
1-(4-Ethoxyphenyl)Ethanone
Ethanone, 1-(4-ethoxyphenyl)-
Acetophenone, 4′-ethoxy-
1-(4-Ethoxyphenyl)ethanone
p-Ethoxyacetophenone
4′-Ethoxyacetophenone
NSC 403850
NSC 406258
40959-1A
1-(4-Ethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
CCOc1ccc(C(C)=O)cc1
InChI:
InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
145.4-145.8 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
37-38 °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 |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 145.4-145.8 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OCC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJFNFQHMQJCPRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 1-(4-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 |
