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Molecule
4-Methoxyphenylacetone
CAS: 122-84-9 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-84-9
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
122-84-9
SMILES
COc1ccc(CC(C)=O)cc1
InChI Key
WFWKNGZODAOLEO-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
Names and Synonyms
- 4-Methoxyphenylacetone Synonym
- 2-Propanone, 1-(p-methoxyphenyl)- Synonym
- 2-Propanone, 1-(4-methoxyphenyl)- Synonym
- 2-Propanone, (p-methoxyphenyl)- Synonym
- 1-(4-Methoxyphenyl)-2-propanone Synonym
- p-Acetonylanisole Synonym
- Anisketone Synonym
- Anisyl methyl ketone Synonym
- 1-(p-Methoxyphenyl)-2-propanone Synonym
- p-Methoxybenzyl methyl ketone Synonym
- 4-Methoxybenzyl methyl ketone Synonym
- p-Methoxyphenylacetone Synonym
- p-Anisylacetone Synonym
- 4-Methoxyphenylacetone Synonym
- 1-(p-Anisyl)-2-propanone Synonym
- 4′-Methoxyphenyl-2-propanone Synonym
- 1-(4-Methoxyphenyl)acetone Synonym
- NSC 22983 Synonym
- NSC 46101 Synonym
- 3-(4-Methoxyphenyl)propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0861 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 268 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFWKNGZODAOLEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-15 °C | CAS Common Chemistry |
| Name | 4-Methoxyphenylacetone | 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 | 1.8267 | RDKit |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.379000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 164.20 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
