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1-Propanone, 1-(4-methoxyphenyl)-
CAS: 121-97-1 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-97-1
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
121-97-1
SMILES
CCC(=O)c1ccc(OC)cc1
InChI Key
ZJVAWPKTWVFKHG-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
Names and Synonyms
- 1-Propanone, 1-(4-methoxyphenyl)- Synonym
- Propiophenone, 4′-methoxy- Synonym
- Propiophenone, p-methoxy- Synonym
- 1-(4-Methoxyphenyl)-1-propanone Synonym
- 4′-Methoxypropiophenone Synonym
- p-Methoxypropiophenone Synonym
- Ethyl 4-methoxyphenyl ketone Synonym
- 4-Propanoylanisole Synonym
- NSC 11834 Synonym
- Ethyl p-methoxyphenyl ketone Synonym
- 1-Methoxy-4-propanoylbenzene Synonym
- 1-Propanoyl-4-methoxybenzene Synonym
- 4′-Methoxypropiophenone 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(OC)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJVAWPKTWVFKHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-26 °C | CAS Common Chemistry |
| Name | 4′-Methoxypropiophenone | 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 | 47.61550000000003 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 | 125 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C10H12O2.
