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Molecule
1-(2,5-Dimethoxyphenyl)-1-Propanone
CAS: 5803-30-5 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5803-30-5
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
5803-30-5
SMILES
CCC(=O)c1cc(OC)ccc1OC
InChI Key
DKVCHMQHUMLKPO-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3
Names and Synonyms
- 1-(2,5-Dimethoxyphenyl)-1-Propanone Systematic Name
- 1-Propanone, 1-(2,5-dimethoxyphenyl)- Synonym
- Propiophenone, 2′,5′-dimethoxy- Synonym
- 1-(2,5-Dimethoxyphenyl)-1-propanone Synonym
- 2′,5′-Dimethoxypropiophenone Synonym
- 1-(2,5-Dimethoxyphenyl)propanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(OC)=CC=C1OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKVCHMQHUMLKPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,5-Dimethoxyphenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2965 | RDKit |
| Molar Refractivity | 54.16750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 167-169 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
