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Molecule
3′-Methoxypropiophenone
CAS: 37951-49-8 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37951-49-8
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
37951-49-8
SMILES
CCC(=O)c1cccc(OC)c1
InChI Key
LPDJHUUWTGXTCU-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3
Names and Synonyms
- 3′-Methoxypropiophenone Synonym
- 1-Propanone, 1-(3-methoxyphenyl)- Synonym
- 1-(3-Methoxyphenyl)-1-propanone Synonym
- 3′-Methoxypropiophenone Synonym
- m-Methoxypropiophenone Synonym
- 3-Methoxyphenyl ethyl ketone 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 | |
| Boiling Point | 259 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(OC)C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPDJHUUWTGXTCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-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 |
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
160
140
120
100
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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.
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
