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Molecule
1-(4-Ethoxyphenyl)Ethanone
CAS: 1676-63-7 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1676-63-7
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
1676-63-7
SMILES
CCOc1ccc(C(C)=O)cc1
InChI Key
YJFNFQHMQJCPRG-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
Names and Synonyms
- 1-(4-Ethoxyphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-ethoxyphenyl)- Synonym
- Acetophenone, 4′-ethoxy- Synonym
- 1-(4-Ethoxyphenyl)ethanone Synonym
- p-Ethoxyacetophenone Synonym
- 4′-Ethoxyacetophenone Synonym
- NSC 403850 Synonym
- NSC 406258 Synonym
- 40959-1A Synonym
- 1-(4-Ethoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| 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 |
| 2.2879 | RDKit | |
| Molar Refractivity | 47.615500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 145.4-145.8 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
