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Molecule
3-Methoxyacetophenone
CAS: 586-37-8 · C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 586-37-8
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
586-37-8
SMILES
COc1cccc(C(C)=O)c1
InChI Key
BAYUSCHCCGXLAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
Names and Synonyms
- 3-Methoxyacetophenone Systematic Name
- Ethanone, 1-(3-methoxyphenyl)- Synonym
- Acetophenone, 3′-methoxy- Synonym
- 1-(3-Methoxyphenyl)ethanone Synonym
- 3-Methoxyacetophenone Synonym
- 3′-Methoxyacetophenon Synonym
- 3′-Methoxyacetophenone Synonym
- 3-Acetylanisole Synonym
- Methyl 3-methoxyphenyl ketone Synonym
- m-Methoxyacetophenone Synonym
- 1-Acetyl-3-methoxybenzene Synonym
- 3-Methoxyphenyl methyl ketone Synonym
- m-Acetylanisole Synonym
- NSC 65593 Synonym
- 3-Methoxy-1-acetylbenzene Synonym
- m-Acetanisole Synonym
- 1-(3-Methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0993 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(OC)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAYUSCHCCGXLAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95.5 °C | CAS Common Chemistry |
| Name | 3-Methoxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8978 | RDKit |
| Molar Refractivity | 42.99850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 150.18 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
